2-{3-cyclopropyl-5-[2-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 701039
• 分子式: C15H14F3N3O2
• 平均质量: 325.2857696
• 单一同位素质量: 325.10381136
• SMILES: n1c(n(nc1C1CC1)CC(=O)O)c1cc(C(F)(F)F)ccc1C
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cc(ccc1C)C(F)(F)F)C1CC1
• InChI: InChI=1S/C15H14F3N3O2/c1-8-2-5-10(15(16,17)18)6-11(8)14-19-13(9-3-4-9)20-21(14)7-12(22)23/h2,5-6,9H,3-4,7H2,1H3,(H,22,23)
• InChIKey: OTZSTSIEPXGNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[2-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-cyclopropyl-5-[2-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-cyclopropyl-5-[2-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.9525194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.298677
• LogD (pH = 7.4): 0.6428246
• Log P: 3.8565238
• 摩尔折射率: 98.3602 cm^3
• 极化性: 28.392149 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.71
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5