1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(pyrrolidin-3-yl)ethan-1-one

• ChemBase编号: 433421
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)CC1CNCC1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CC1CNCC1
• InChI: InChI=1S/C18H21ClN4O/c19-14-3-1-13(2-4-14)18-21-15-6-8-23(11-16(15)22-18)17(24)9-12-5-7-20-10-12/h1-4,12,20H,5-11H2,(H,21,22)
• InChIKey: VMHFAHXLDSSHLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(pyrrolidin-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(pyrrolidin-3-yl)ethanone
• 别名: 2-(4-chlorophenyl)-5-(pyrrolidin-3-ylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.861857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.085987
• LogD (pH = 7.4): -1.7622001
• Log P: 0.87697804
• 摩尔折射率: 104.8371 cm^3
• 极化性: 37.11786 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.17
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3