3-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]propan-1-ol

• ChemBase编号: 862762
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: n1(c2c(ccc(c2)C)OC)c(nnc1)CCCO
• Canonical SMILES: OCCCc1nncn1c1cc(C)ccc1OC
• InChI: InChI=1S/C13H17N3O2/c1-10-5-6-12(18-2)11(8-10)16-9-14-15-13(16)4-3-7-17/h5-6,8-9,17H,3-4,7H2,1-2H3
• InChIKey: LFHNFPYBPNKLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]propan-1-ol
• IUPAC传统名: 3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]propan-1-ol
• 别名: 3-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.958056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9627583
• LogD (pH = 7.4): 0.96319383
• Log P: 0.9631994
• 摩尔折射率: 81.3243 cm^3
• 极化性: 26.883877 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: 1.54
• LOG S: -2.32
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5