4-[1-(2-fluorophenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexan-1-ol

• ChemBase编号: 504041
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: n1(nc(nc1C1CC[C@@H](CC1)O)C1CCOCC1)c1c(F)cccc1
• Canonical SMILES: O[C@@H]1CCC(CC1)c1nc(nn1c1ccccc1F)C1CCOCC1
• InChI: InChI=1S/C19H24FN3O2/c20-16-3-1-2-4-17(16)23-19(14-5-7-15(24)8-6-14)21-18(22-23)13-9-11-25-12-10-13/h1-4,13-15,24H,5-12H2/t14?,15-
• InChIKey: UGWDRHYBYJMPEK-ZVGHLENZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-fluorophenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexan-1-ol
• IUPAC传统名: 4-[2-(2-fluorophenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
• 别名: trans-4-[1-(2-fluorophenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.259762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1283882
• LogD (pH = 7.4): 3.128518
• Log P: 3.1285198
• 摩尔折射率: 94.4977 cm^3
• 极化性: 36.15237 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.77
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 3