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

• ChemBase编号: 731077
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: n1(c(nnc1)Cc1ccc(cc1)O)C(c1ccccc1)C
• Canonical SMILES: Oc1ccc(cc1)Cc1nncn1C(c1ccccc1)C
• InChI: InChI=1S/C17H17N3O/c1-13(15-5-3-2-4-6-15)20-12-18-19-17(20)11-14-7-9-16(21)10-8-14/h2-10,12-13,21H,11H2,1H3
• InChIKey: PYJCLQBJZZLDCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.87352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.912342
• LogD (pH = 7.4): 2.9114323
• Log P: 2.9128876
• 摩尔折射率: 84.3006 cm^3
• 极化性: 31.420412 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: 2.92
• LOG S: -3.15
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4