3-{5-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 314154
• 分子式: C13H13FN6O4S
• 平均质量: 368.3435232
• 单一同位素质量: 368.07030215
• SMILES: n1(c(nc(n1)C)CN1C(=O)NC(=O)C1)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: O=C1NC(=O)N(C1)Cc1nc(nn1c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C13H13FN6O4S/c1-7-16-11(5-19-6-12(21)17-13(19)22)20(18-7)10-4-8(25(15,23)24)2-3-9(10)14/h2-4H,5-6H2,1H3,(H2,15,23,24)(H,17,21,22)
• InChIKey: LZENXGBUVOOGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-{5-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methyl-1,2,4-triazol-1-yl}-4-fluorobenzenesulfonamide
• 别名: 3-{5-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.218394
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.48000568
• LogD (pH = 7.4): -0.48627138
• Log P: -0.47991025
• 摩尔折射率: 84.4169 cm^3
• 极化性: 32.57621 Å^3
• 极化表面积: 140.28 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: 6
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.36
• 极化表面积: 140.28 Å^2
• 可自由旋转的化学键: 4