1-[1-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethan-1-ol

• ChemBase编号: 337573
• 分子式: C13H11ClF3N3O
• 平均质量: 317.6941496
• 单一同位素质量: 317.05427433
• SMILES: c1(nc(nn1c1cc(Cl)ccc1)C1CC1)C(C(F)(F)F)O
• Canonical SMILES: Clc1cccc(c1)n1nc(nc1C(C(F)(F)F)O)C1CC1
• InChI: InChI=1S/C13H11ClF3N3O/c14-8-2-1-3-9(6-8)20-12(10(21)13(15,16)17)18-11(19-20)7-4-5-7/h1-3,6-7,10,21H,4-5H2
• InChIKey: ALUTWWNCISFABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethan-1-ol
• IUPAC传统名: 1-[2-(3-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanol
• 别名: 1-[1-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol

理论计算性质

JChem

• Acid pKa: 9.720489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6435645
• LogD (pH = 7.4): 3.6415243
• Log P: 3.6435938
• 摩尔折射率: 71.7605 cm^3
• 极化性: 26.824577 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.22
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3