4-fluoro-3-{3-methyl-5-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide

• ChemBase编号: 558126
• 分子式: C13H15FN8O2S
• 平均质量: 366.3740032
• 单一同位素质量: 366.10227098
• SMILES: n1(c(nc(n1)C)CCn1nnnc1C)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Cc1nn(c(n1)CCn1nnnc1C)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C13H15FN8O2S/c1-8-16-13(5-6-21-9(2)17-19-20-21)22(18-8)12-7-10(25(15,23)24)3-4-11(12)14/h3-4,7H,5-6H2,1-2H3,(H2,15,23,24)
• InChIKey: LQRFQJSBGPDSJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-{3-methyl-5-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-{3-methyl-5-[2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethyl]-1,2,4-triazol-1-yl}benzenesulfonamide
• 别名: 4-fluoro-3-{3-methyl-5-[2-(5-methyl-1H-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.751348
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.288428
• LogD (pH = 7.4): 0.28688005
• Log P: 0.2886456
• 摩尔折射率: 101.1488 cm^3
• 极化性: 33.392773 Å^3
• 极化表面积: 134.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.74
• 极化表面积: 134.47 Å^2
• 可自由旋转的化学键: 5