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

• ChemBase编号: 584974
• 分子式: C17H14ClN5O2
• 平均质量: 355.77836
• 单一同位素质量: 355.08360239
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)c1ncc(nc1)O)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C17H14ClN5O2/c18-11-3-1-10(2-4-11)16-21-12-5-6-23(9-14(12)22-16)17(25)13-7-20-15(24)8-19-13/h1-4,7-8H,5-6,9H2,(H,20,24)(H,21,22)
• InChIKey: QDNLPYRHOKVLOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-ol
• 别名: 5-{[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.68679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3248048
• LogD (pH = 7.4): 1.5539134
• Log P: 1.560114
• 摩尔折射率: 102.7875 cm^3
• 极化性: 35.36097 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.2
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2