[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl][4-(trifluoromethyl)phenyl]methanol

• ChemBase编号: 383883
• 分子式: C18H16F3N3O
• 平均质量: 347.3343496
• 单一同位素质量: 347.12454681
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)C(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: OC(c1[nH]nc(n1)CCc1ccccc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O/c19-18(20,21)14-9-7-13(8-10-14)16(25)17-22-15(23-24-17)11-6-12-4-2-1-3-5-12/h1-5,7-10,16,25H,6,11H2,(H,22,23,24)
• InChIKey: YPAKZKANCHMFTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl][4-(trifluoromethyl)phenyl]methanol
• IUPAC传统名: [5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl][4-(trifluoromethyl)phenyl]methanol
• 别名: [3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl][4-(trifluoromethyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 8.7361145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.560094
• LogD (pH = 7.4): 4.541338
• Log P: 4.5603566
• 摩尔折射率: 89.3413 cm^3
• 极化性: 32.46216 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.13
• LOG S: -4.4
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5