1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 515125
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N5O2/c22-15(20-7-5-11-13(9-20)18-10-17-11)6-8-21-14-4-2-1-3-12(14)19-16(21)23/h1-4,10H,5-9H2,(H,17,18)(H,19,23)
• InChIKey: IJVUYPNDQUIXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-3H-1,3-benzodiazol-2-one
• 别名: 1-[3-oxo-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.3177395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.56683016
• LogD (pH = 7.4): -0.0521953
• Log P: -0.035522543
• 摩尔折射率: 85.853 cm^3
• 极化性: 31.726845 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.93
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 3