3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(2-methyl-5-sulfamoylphenyl)urea

• ChemBase编号: 493686
• 分子式: C12H17N7O3S2
• 平均质量: 371.43848
• 单一同位素质量: 371.08342944
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCSc2n(nnn2)C)c(cc1)C)N
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)N)NCCSc1nnnn1C
• InChI: InChI=1S/C12H17N7O3S2/c1-8-3-4-9(24(13,21)22)7-10(8)15-11(20)14-5-6-23-12-16-17-18-19(12)2/h3-4,7H,5-6H2,1-2H3,(H2,13,21,22)(H2,14,15,20)
• InChIKey: MDHQHKXRLHUIKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(2-methyl-5-sulfamoylphenyl)urea
• IUPAC传统名: 3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(2-methyl-5-sulfamoylphenyl)urea
• 别名: 4-methyl-3-{[({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)carbonyl]amino}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.315808
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.45450145
• LogD (pH = 7.4): 0.45404053
• Log P: 0.45450735
• 摩尔折射率: 105.6945 cm^3
• 极化性: 34.894024 Å^3
• 极化表面积: 144.89 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: 6
• 质子供体: 3
• Log P: -0.22
• LOG S: -3.03
• 极化表面积: 144.89 Å^2
• 可自由旋转的化学键: 6