1-{3-methyl-5-[2-(4-methylphenyl)ethyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 419877
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: n1(nc(nc1CCc1ccc(cc1)C)C)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1CCc1ccc(cc1)C)C)O
• InChI: InChI=1S/C16H23N3O/c1-4-15(20)11-19-16(17-13(3)18-19)10-9-14-7-5-12(2)6-8-14/h5-8,15,20H,4,9-11H2,1-3H3
• InChIKey: HJKOJTBUPOEHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-5-[2-(4-methylphenyl)ethyl]-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{3-methyl-5-[2-(4-methylphenyl)ethyl]-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-{3-methyl-5-[2-(4-methylphenyl)ethyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.729187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.330419
• LogD (pH = 7.4): 3.331073
• Log P: 3.3310814
• 摩尔折射率: 92.7998 cm^3
• 极化性: 30.804375 Å^3
• 极化表面积: 50.94 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: 1
• Log P: 2.55
• LOG S: -3.37
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6