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

• ChemBase编号: 545380
• 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)N1CCCC1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H19ClN4O/c18-13-5-3-12(4-6-13)16-19-14-7-10-22(11-15(14)20-16)17(23)21-8-1-2-9-21/h3-6H,1-2,7-11H2,(H,19,20)
• InChIKey: IXLUIUWSQWYCCB-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]pyridine-5-carbonyl]pyrrolidine
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• 别名: 2-(4-chlorophenyl)-5-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736257
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7491609
• LogD (pH = 7.4): 1.9801376
• Log P: 1.984146
• 摩尔折射率: 100.5195 cm^3
• 极化性: 34.89163 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.81
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1