2-{3-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 767966
• 分子式: C13H13ClF3N3O
• 平均质量: 319.7100296
• 单一同位素质量: 319.06992439
• SMILES: n1c(n(nc1Cc1cc(Cl)ccc1)CCO)CC(F)(F)F
• Canonical SMILES: OCCn1nc(nc1CC(F)(F)F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C13H13ClF3N3O/c14-10-3-1-2-9(6-10)7-11-18-12(8-13(15,16)17)20(19-11)4-5-21/h1-3,6,21H,4-5,7-8H2
• InChIKey: BLHVYIZMFBOQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[3-(3-chlorobenzyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.385981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0989547
• LogD (pH = 7.4): 3.099006
• Log P: 3.0990067
• 摩尔折射率: 84.579 cm^3
• 极化性: 26.767124 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.83
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6