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

• ChemBase编号: 672081
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)c1n(ccc1)C(C)C)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1cccn1C(C)C
• InChI: InChI=1S/C20H21ClN4O/c1-13(2)25-10-3-4-18(25)20(26)24-11-9-16-17(12-24)23-19(22-16)14-5-7-15(21)8-6-14/h3-8,10,13H,9,11-12H2,1-2H3,(H,22,23)
• InChIKey: CSUYKBVPNWONRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)-1H-pyrrole
• IUPAC传统名: 2-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-isopropylpyrrole
• 别名: 2-(4-chlorophenyl)-5-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736723
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0803778
• LogD (pH = 7.4): 3.3116455
• Log P: 3.3156607
• 摩尔折射率: 113.8793 cm^3
• 极化性: 39.643898 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.5
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3