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

• ChemBase编号: 854745
• 分子式: C13H14ClN3O2S
• 平均质量: 311.78716
• 单一同位素质量: 311.04952538
• SMILES: S(=O)(=O)(N1Cc2nc([nH]c2CC1)c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C13H14ClN3O2S/c1-20(18,19)17-7-6-11-12(8-17)16-13(15-11)9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H,15,16)
• InChIKey: ODRHPDZGMJNAPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-5-methanesulfonyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(4-chlorophenyl)-5-methanesulfonyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(4-chlorophenyl)-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.724328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73183316
• LogD (pH = 7.4): 0.9557322
• Log P: 0.95958066
• 摩尔折射率: 88.1094 cm^3
• 极化性: 31.248423 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.98
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 1