2-(1H-indol-4-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 675782
• 分子式: C17H15N3O
• 平均质量: 277.3205
• 单一同位素质量: 277.12151212
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)c1c2c([nH]cc2)ccc1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1c1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H15N3O/c18-17(21)13-9-10-3-1-5-14(10)20-16(13)12-4-2-6-15-11(12)7-8-19-15/h2,4,6-9,19H,1,3,5H2,(H2,18,21)
• InChIKey: KEVUHFYEZABTSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.435487
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.606351
• LogD (pH = 7.4): 2.6194828
• Log P: 2.6196527
• 摩尔折射率: 81.2876 cm^3
• 极化性: 33.12547 Å^3
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.3
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 2