N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 383639
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c12C(C(=O)NCCN3c4c(CC3)cccc4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C17H21N5O/c23-17(16-15-13(5-7-18-16)20-11-21-15)19-8-10-22-9-6-12-3-1-2-4-14(12)22/h1-4,11,16,18H,5-10H2,(H,19,23)(H,20,21)
• InChIKey: XQVZPHCJJSDTRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.887216
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.660273
• LogD (pH = 7.4): 0.4864094
• Log P: 0.5864894
• 摩尔折射率: 89.5623 cm^3
• 极化性: 33.727486 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.5
• LOG S: -2.35
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4