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

• ChemBase编号: 560408
• 分子式: C12H17N7O3S2
• 平均质量: 371.43848
• 单一同位素质量: 371.08342944
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc(NS(=O)(=O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)NCCSc1nnnn1C
• InChI: InChI=1S/C12H17N7O3S2/c1-19-12(15-17-18-19)23-7-6-13-11(20)14-9-4-3-5-10(8-9)16-24(2,21)22/h3-5,8,16H,6-7H2,1-2H3,(H2,13,14,20)
• InChIKey: ZEDSQGJXBMLJSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.482446
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.2918457
• LogD (pH = 7.4): -0.29497346
• Log P: -0.29180562
• 摩尔折射率: 105.1786 cm^3
• 极化性: 34.995434 Å^3
• 极化表面积: 130.9 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: 0.73
• LOG S: -2.53
• 极化表面积: 130.9 Å^2
• 可自由旋转的化学键: 6