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N-({7-[(3,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
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ChemBase ID:
370158
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Molecular Formular:
C24H30N6O3
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Molecular Mass:
450.5334
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Monoisotopic Mass:
450.23793885
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SMILES and InChIs
SMILES:
n12c(nnc1CCN(Cc1cc(cc(c1)OC)OC)CC2)CNC(=O)CCc1cnccc1
Canonical SMILES:
COc1cc(CN2CCc3n(CC2)c(nn3)CNC(=O)CCc2cccnc2)cc(c1)OC
InChI:
InChI=1S/C24H30N6O3/c1-32-20-12-19(13-21(14-20)33-2)17-29-9-7-22-27-28-23(30(22)11-10-29)16-26-24(31)6-5-18-4-3-8-25-15-18/h3-4,8,12-15H,5-7,9-11,16-17H2,1-2H3,(H,26,31)
InChIKey:
BHJLXORJBXIZES-UHFFFAOYSA-N
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Cite this record
CBID:370158 http://www.chembase.cn/molecule-370158.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({7-[(3,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
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IUPAC Traditional name
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N-({7-[(3,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
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Synonyms
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N-{[7-(3,5-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(3-pyridinyl)propanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.104307
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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-1.7263324
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LogD (pH = 7.4)
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0.104908444
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Log P
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0.68619937
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Molar Refractivity
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126.675 cm3
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Polarizability
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48.015457 Å3
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Polar Surface Area
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94.4 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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8
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H Donor
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1
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Log P
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0.01
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LOG S
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-3.16
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Polar Surface Area
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94.4 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent