{1-[3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]cyclopropyl}methanol

• ChemBase编号: 474810
• 分子式: C13H18F3N3O2
• 平均质量: 305.2961296
• 单一同位素质量: 305.13511149
• SMILES: n1c(n(nc1C1CCOCC1)CC(F)(F)F)C1(CC1)CO
• Canonical SMILES: OCC1(CC1)c1nc(nn1CC(F)(F)F)C1CCOCC1
• InChI: InChI=1S/C13H18F3N3O2/c14-13(15,16)7-19-11(12(8-20)3-4-12)17-10(18-19)9-1-5-21-6-2-9/h9,20H,1-8H2
• InChIKey: PYJNVLAYQYKMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]cyclopropyl}methanol
• IUPAC传统名: {1-[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl}methanol
• 别名: {1-[3-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]cyclopropyl}methanol

理论计算性质

JChem

• Acid pKa: 14.808908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6889747
• LogD (pH = 7.4): 1.6890931
• Log P: 1.6890945
• 摩尔折射率: 81.0763 cm^3
• 极化性: 25.649694 Å^3
• 极化表面积: 60.17 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: 0.48
• LOG S: -1.84
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5