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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

ChemBase ID: 370158
Molecular Formular: C24H30N6O3
Molecular Mass: 450.5334
Monoisotopic Mass: 450.23793885
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

Cite this record

CBID:370158 http://www.chembase.cn/molecule-370158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18230261 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.104307  H Acceptors
H Donor LogD (pH = 5.5) -1.7263324 
LogD (pH = 7.4) 0.104908444  Log P 0.68619937 
Molar Refractivity 126.675 cm3 Polarizability 48.015457 Å3
Polar Surface Area 94.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.01  LOG S -3.16 
Polar Surface Area 94.4 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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