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

• ChemBase编号: 436134
• 分子式: C16H19N5O2S2
• 平均质量: 377.48436
• 单一同位素质量: 377.09801687
• SMILES: n1(c(nc(n1)CC)CCc1c(ncs1)C)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CCc1nn(c(n1)CCc1scnc1C)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H19N5O2S2/c1-3-15-19-16(9-8-14-11(2)18-10-24-14)21(20-15)12-4-6-13(7-5-12)25(17,22)23/h4-7,10H,3,8-9H2,1-2H3,(H2,17,22,23)
• InChIKey: YYBFLYJDUPZCKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.689866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5170884
• LogD (pH = 7.4): 2.5188482
• Log P: 2.5190768
• 摩尔折射率: 98.5046 cm^3
• 极化性: 38.09505 Å^3
• 极化表面积: 103.76 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.1
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 6