N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoro-3-methylbenzene-1-sulfonamide

• ChemBase编号: 403748
• 分子式: C13H15FN4O2S
• 平均质量: 310.3472032
• 单一同位素质量: 310.08997496
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)C)NCc1nc(n[nH]1)C1CC1
• Canonical SMILES: Fc1ccc(cc1C)S(=O)(=O)NCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H15FN4O2S/c1-8-6-10(4-5-11(8)14)21(19,20)15-7-12-16-13(18-17-12)9-2-3-9/h4-6,9,15H,2-3,7H2,1H3,(H,16,17,18)
• InChIKey: SINWIXCZPGZSCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8781996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.307935
• LogD (pH = 7.4): 2.188779
• Log P: 2.3097358
• 摩尔折射率: 77.1949 cm^3
• 极化性: 29.231697 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.46
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4