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

• ChemBase编号: 658605
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: n1(c(nc(n1)C)CCc1ccc(S(=O)(=O)NC)cc1)c1ccc(cc1)F
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCc1nc(nn1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H19FN4O2S/c1-13-21-18(23(22-13)16-8-6-15(19)7-9-16)12-5-14-3-10-17(11-4-14)26(24,25)20-2/h3-4,6-11,20H,5,12H2,1-2H3
• InChIKey: PCZDPNKHGTVFHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.359191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.323722
• LogD (pH = 7.4): 3.323588
• Log P: 3.3240275
• 摩尔折射率: 99.2528 cm^3
• 极化性: 38.19718 Å^3
• 极化表面积: 76.88 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.59
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5