3-[3-cyclopropyl-5-(2-methylphenyl)-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 357847
• 分子式: C18H17FN4O2S
• 平均质量: 372.4165832
• 单一同位素质量: 372.10562502
• SMILES: n1(c(nc(n1)C1CC1)c1c(C)cccc1)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Cc1ccccc1c1nc(nn1c1cc(ccc1F)S(=O)(=O)N)C1CC1
• InChI: InChI=1S/C18H17FN4O2S/c1-11-4-2-3-5-14(11)18-21-17(12-6-7-12)22-23(18)16-10-13(26(20,24)25)8-9-15(16)19/h2-5,8-10,12H,6-7H2,1H3,(H2,20,24,25)
• InChIKey: YFPJTZGVQKRIND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-cyclopropyl-5-(2-methylphenyl)-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-[3-cyclopropyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide
• 别名: 3-[3-cyclopropyl-5-(2-methylphenyl)-1H-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.747313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9203813
• LogD (pH = 7.4): 3.918648
• Log P: 3.9204278
• 摩尔折射率: 108.1345 cm^3
• 极化性: 38.218674 Å^3
• 极化表面积: 90.87 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: 1
• Log P: 2.88
• LOG S: -4.38
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4