3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine

• ChemBase编号: 491572
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)C1CNCC1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C1CNCC1
• InChI: InChI=1S/C17H19ClN4O/c18-13-3-1-11(2-4-13)16-20-14-6-8-22(10-15(14)21-16)17(23)12-5-7-19-9-12/h1-4,12,19H,5-10H2,(H,20,21)
• InChIKey: ONSXDZWJARMXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• IUPAC传统名: 3-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• 别名: 2-(4-chlorophenyl)-5-(pyrrolidin-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.761401
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1904507
• LogD (pH = 7.4): -1.5896232
• Log P: 1.096548
• 摩尔折射率: 100.185 cm^3
• 极化性: 35.277805 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: 1.49
• LOG S: -2.88
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2