N-cyclopropyl-3-({[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}sulfamoyl)benzamide

• ChemBase编号: 436379
• 分子式: C16H20N4O3S2
• 平均质量: 380.485
• 单一同位素质量: 380.09768252
• SMILES: S(=O)(=O)(NCc1n(c(nc1)SC)C)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: CSc1ncc(n1C)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C16H20N4O3S2/c1-20-13(9-17-16(20)24-2)10-18-25(22,23)14-5-3-4-11(8-14)15(21)19-12-6-7-12/h3-5,8-9,12,18H,6-7,10H2,1-2H3,(H,19,21)
• InChIKey: NORVIGJQKNGYCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}sulfamoyl)benzamide
• IUPAC传统名: N-cyclopropyl-3-({[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}sulfamoyl)benzamide
• 别名: N-cyclopropyl-3-[({[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}amino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.865206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3118565
• LogD (pH = 7.4): 1.402331
• Log P: 1.404981
• 摩尔折射率: 98.8727 cm^3
• 极化性: 38.20063 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.84
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6