2-{1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 674033
• 分子式: C16H14N4O
• 平均质量: 278.30856
• 单一同位素质量: 278.11676109
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)c1c2c([nH]cc2)ncc1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C16H14N4O/c17-15(21)12-8-9-2-1-3-13(9)20-14(12)10-4-6-18-16-11(10)5-7-19-16/h4-8H,1-3H2,(H2,17,21)(H,18,19)
• InChIKey: VOFIWGMRDWNSCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.326051
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7552931
• LogD (pH = 7.4): 1.7692614
• Log P: 1.7694424
• 摩尔折射率: 79.0833 cm^3
• 极化性: 31.520844 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.21
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2