4-[4-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenol

• ChemBase编号: 416587
• 分子式: C14H12N4O
• 平均质量: 252.27128
• 单一同位素质量: 252.10111102
• SMILES: n1(c2ncc(c(c2)C)c2ccc(cc2)O)cnnc1
• Canonical SMILES: Oc1ccc(cc1)c1cnc(cc1C)n1cnnc1
• InChI: InChI=1S/C14H12N4O/c1-10-6-14(18-8-16-17-9-18)15-7-13(10)11-2-4-12(19)5-3-11/h2-9,19H,1H3
• InChIKey: YIMSDDBCIYLSBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenol
• IUPAC传统名: 4-[4-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]phenol
• 别名: 4-[4-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.866907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9827021
• LogD (pH = 7.4): 2.008001
• Log P: 2.0098252
• 摩尔折射率: 84.5375 cm^3
• 极化性: 28.278137 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.73
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 2