N-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 865623
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c([nH]c2c1CNCC2)c1ccc(NC(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(N1CCCC1)Nc1ccc(cc1)c1[nH]c2c(n1)CNCC2
• InChI: InChI=1S/C17H21N5O/c23-17(22-9-1-2-10-22)19-13-5-3-12(4-6-13)16-20-14-7-8-18-11-15(14)21-16/h3-6,18H,1-2,7-11H2,(H,19,23)(H,20,21)
• InChIKey: LMSCNAQOZOGIIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)pyrrolidine-1-carboxamide
• 别名: N-[4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.211067
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5558364
• LogD (pH = 7.4): 0.16906194
• Log P: 1.0078694
• 摩尔折射率: 101.0118 cm^3
• 极化性: 34.45419 Å^3
• 极化表面积: 73.05 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: 3
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.01
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 2