1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzoyl)pyrrolidine

• ChemBase编号: 547468
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1c([nH]c2c1CNCC2)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1nc2c([nH]1)CCNC2)N1CCCC1
• InChI: InChI=1S/C17H20N4O/c22-17(21-8-1-2-9-21)13-5-3-4-12(10-13)16-19-14-6-7-18-11-15(14)20-16/h3-5,10,18H,1-2,6-9,11H2,(H,19,20)
• InChIKey: XCWCOVKRVJLOPS-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-2-yl}benzoyl)pyrrolidine
• IUPAC传统名: 1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzoyl)pyrrolidine
• 别名: 2-[3-(pyrrolidin-1-ylcarbonyl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.212219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6081259
• LogD (pH = 7.4): 0.117452055
• Log P: 0.9543448
• 摩尔折射率: 96.5505 cm^3
• 极化性: 33.115517 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.0
• LOG S: -2.67
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2