{4-[1-cyclohexyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanol

• ChemBase编号: 531435
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(n(nc1C1COCC1)C1CCCCC1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1nc(nn1C1CCCCC1)C1COCC1
• InChI: InChI=1S/C19H25N3O2/c23-12-14-6-8-15(9-7-14)19-20-18(16-10-11-24-13-16)21-22(19)17-4-2-1-3-5-17/h6-9,16-17,23H,1-5,10-13H2
• InChIKey: MLNGEDZUNZDABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-cyclohexyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanol
• IUPAC传统名: {4-[2-cyclohexyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl}methanol
• 别名: {4-[1-cyclohexyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.923654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.20208
• LogD (pH = 7.4): 3.2021208
• Log P: 3.2021213
• 摩尔折射率: 115.6873 cm^3
• 极化性: 36.46312 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.71
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 4