5-{[3-(4-methylbenzenesulfonamido)propyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 573747
• 分子式: C15H18N4O5S
• 平均质量: 366.39222
• 单一同位素质量: 366.0997907
• SMILES: c1(c(C(=O)NCCCNS(=O)(=O)c2ccc(cc2)C)[nH]cn1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNC(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C15H18N4O5S/c1-10-3-5-11(6-4-10)25(23,24)19-8-2-7-16-14(20)12-13(15(21)22)18-9-17-12/h3-6,9,19H,2,7-8H2,1H3,(H,16,20)(H,17,18)(H,21,22)
• InChIKey: VZGJKXGOTVIQPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-methylbenzenesulfonamido)propyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[3-(4-methylbenzenesulfonamido)propyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-{[(3-{[(4-methylphenyl)sulfonyl]amino}propyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3366172
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.6161005
• LogD (pH = 7.4): -3.0281727
• Log P: -0.3142319
• 摩尔折射率: 90.7998 cm^3
• 极化性: 34.643482 Å^3
• 极化表面积: 141.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 1.23
• LOG S: -2.92
• 极化表面积: 141.25 Å^2
• 可自由旋转的化学键: 7