2-{2-[4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]ethyl}phenol

• ChemBase编号: 689829
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: n1(c(nnc1)CCc1c(O)cccc1)c1c(C)cccc1
• Canonical SMILES: Oc1ccccc1CCc1nncn1c1ccccc1C
• InChI: InChI=1S/C17H17N3O/c1-13-6-2-4-8-15(13)20-12-18-19-17(20)11-10-14-7-3-5-9-16(14)21/h2-9,12,21H,10-11H2,1H3
• InChIKey: ZMWSJVIQZZJTAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.22557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3873043
• LogD (pH = 7.4): 3.3871372
• Log P: 3.3877878
• 摩尔折射率: 95.0083 cm^3
• 极化性: 32.038834 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.65
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4