1-(2-chloro-5-sulfamoylphenyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea

• ChemBase编号: 333707
• 分子式: C15H20ClN5O3S
• 平均质量: 385.869
• 单一同位素质量: 385.09753821
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(Cc2n(ccn2)C)CCC)c(cc1)Cl)N
• Canonical SMILES: CCCN(C(=O)Nc1cc(ccc1Cl)S(=O)(=O)N)Cc1nccn1C
• InChI: InChI=1S/C15H20ClN5O3S/c1-3-7-21(10-14-18-6-8-20(14)2)15(22)19-13-9-11(25(17,23)24)4-5-12(13)16/h4-6,8-9H,3,7,10H2,1-2H3,(H,19,22)(H2,17,23,24)
• InChIKey: CGJKCFJTQZRSOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-5-sulfamoylphenyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea
• IUPAC传统名: 1-(2-chloro-5-sulfamoylphenyl)-3-[(1-methylimidazol-2-yl)methyl]-3-propylurea
• 别名: 4-chloro-3-({[[(1-methyl-1H-imidazol-2-yl)methyl](propyl)amino]carbonyl}amino)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.560799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7688462
• LogD (pH = 7.4): 1.2967367
• Log P: 1.3170142
• 摩尔折射率: 97.4175 cm^3
• 极化性: 37.312096 Å^3
• 极化表面积: 110.32 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: 0.13
• LOG S: -3.43
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 6