N-cyclopropyl-4-({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)sulfamoyl)benzamide

• ChemBase编号: 350226
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: S(=O)(=O)(N(Cc1n2c(nc1)cccc2)C)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N(Cc1cnc2n1cccc2)C)NC1CC1
• InChI: InChI=1S/C19H20N4O3S/c1-22(13-16-12-20-18-4-2-3-11-23(16)18)27(25,26)17-9-5-14(6-10-17)19(24)21-15-7-8-15/h2-6,9-12,15H,7-8,13H2,1H3,(H,21,24)
• InChIKey: OUFFIVZHFMXILO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)sulfamoyl)benzamide
• IUPAC传统名: N-cyclopropyl-4-({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)sulfamoyl)benzamide
• 别名: N-cyclopropyl-4-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.088082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36341345
• LogD (pH = 7.4): 0.9722066
• Log P: 0.99728745
• 摩尔折射率: 103.5641 cm^3
• 极化性: 39.487537 Å^3
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.56
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 5