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N-(1-{7-[(4-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)furan-3-carboxamide
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ChemBase ID:
320500
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Molecular Formular:
C23H29N5O3
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Molecular Mass:
423.50806
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Monoisotopic Mass:
423.22703981
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SMILES and InChIs
SMILES:
c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OC)C(NC(=O)c1cocc1)C(C)C
Canonical SMILES:
COc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1cocc1
InChI:
InChI=1S/C23H29N5O3/c1-16(2)21(24-23(29)18-9-13-31-15-18)22-26-25-20-8-10-27(11-12-28(20)22)14-17-4-6-19(30-3)7-5-17/h4-7,9,13,15-16,21H,8,10-12,14H2,1-3H3,(H,24,29)
InChIKey:
BAULIWOJTBKPNW-UHFFFAOYSA-N
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Cite this record
CBID:320500 http://www.chembase.cn/molecule-320500.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(1-{7-[(4-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)furan-3-carboxamide
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IUPAC Traditional name
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N-(1-{7-[(4-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)furan-3-carboxamide
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Synonyms
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N-{1-[7-(4-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}-3-furamide
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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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13.993315
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.19802219
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LogD (pH = 7.4)
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1.5617791
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Log P
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2.233314
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Molar Refractivity
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119.7192 cm3
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Polarizability
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44.894398 Å3
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Polar Surface Area
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85.42 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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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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Log P
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1.61
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LOG S
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-3.31
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Polar Surface Area
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85.42 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent