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

• ChemBase编号: 503371
• 分子式: C15H21FN4O3S
• 平均质量: 356.4156432
• 单一同位素质量: 356.13183977
• SMILES: S(=O)(=O)(NCc1nc(nn1CC)CCOC)c1cc(c(cc1)F)C
• Canonical SMILES: COCCc1nn(c(n1)CNS(=O)(=O)c1ccc(c(c1)C)F)CC
• InChI: InChI=1S/C15H21FN4O3S/c1-4-20-15(18-14(19-20)7-8-23-3)10-17-24(21,22)12-5-6-13(16)11(2)9-12/h5-6,9,17H,4,7-8,10H2,1-3H3
• InChIKey: BAHGIYJADLYNTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.35645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9410386
• LogD (pH = 7.4): 1.9367583
• Log P: 1.9411201
• 摩尔折射率: 100.9131 cm^3
• 极化性: 34.255962 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.38
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7