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

• ChemBase编号: 438306
• 分子式: C17H14F2N4O2S
• 平均质量: 376.3804664
• 单一同位素质量: 376.08055315
• SMILES: c1(nc(nn1c1cc(F)ccc1)C1CC1)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1c1cc(ccc1F)S(=O)(=O)N)C1CC1
• InChI: InChI=1S/C17H14F2N4O2S/c18-11-2-1-3-12(8-11)23-17(21-16(22-23)10-4-5-10)14-9-13(26(20,24)25)6-7-15(14)19/h1-3,6-10H,4-5H2,(H2,20,24,25)
• InChIKey: QFCKRWSSMBICSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.616829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.567553
• LogD (pH = 7.4): 3.5651903
• Log P: 3.5675914
• 摩尔折射率: 103.3097 cm^3
• 极化性: 36.18448 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: 2.45
• LOG S: -4.04
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4