4-[5-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide

• ChemBase编号: 414407
• 分子式: C14H12ClN5O3S
• 平均质量: 365.79478
• 单一同位素质量: 365.03493795
• SMILES: c1(n(nc(n1)C)c1ccc(S(=O)(=O)N)cc1)c1cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Cc1nn(c(n1)c1c[nH]c(=O)c(c1)Cl)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H12ClN5O3S/c1-8-18-13(9-6-12(15)14(21)17-7-9)20(19-8)10-2-4-11(5-3-10)24(16,22)23/h2-7H,1H3,(H,17,21)(H2,16,22,23)
• InChIKey: MZCCAOXTTNEPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-[5-(5-chloro-6-oxo-1H-pyridin-3-yl)-3-methyl-1,2,4-triazol-1-yl]benzenesulfonamide
• 别名: 4-[5-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.740933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4819189
• LogD (pH = 7.4): 1.4801365
• Log P: 1.4819431
• 摩尔折射率: 91.0089 cm^3
• 极化性: 34.78252 Å^3
• 极化表面积: 119.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.88
• 极化表面积: 123.73 Å^2
• 可自由旋转的化学键: 3