4-methyl-N-[(4-sulfamoylphenyl)methyl]-1H-imidazole-5-carboxamide

• ChemBase编号: 681727
• 分子式: C12H14N4O3S
• 平均质量: 294.32956
• 单一同位素质量: 294.07866133
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2c(nc[nH]2)C)cc1)N
• Canonical SMILES: O=C(c1[nH]cnc1C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C12H14N4O3S/c1-8-11(16-7-15-8)12(17)14-6-9-2-4-10(5-3-9)20(13,18)19/h2-5,7H,6H2,1H3,(H,14,17)(H,15,16)(H2,13,18,19)
• InChIKey: BYJIBEPGMJXWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(4-sulfamoylphenyl)methyl]-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-[(4-sulfamoylphenyl)methyl]-3H-imidazole-4-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.144762
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8242493
• LogD (pH = 7.4): -0.69179004
• Log P: -0.6890327
• 摩尔折射率: 74.2274 cm^3
• 极化性: 28.537458 Å^3
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.08
• LOG S: -2.73
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 4