4-{1-[(2-methylphenyl)(pyridin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}benzoic acid

• ChemBase编号: 654094
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: n1(nnc(c1)c1ccc(C(=O)O)cc1)C(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1nnn(c1)C(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C22H18N4O2/c1-15-4-2-3-5-19(15)21(17-10-12-23-13-11-17)26-14-20(24-25-26)16-6-8-18(9-7-16)22(27)28/h2-14,21H,1H3,(H,27,28)
• InChIKey: GNKWZZMHHQUZIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8104794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9930542
• LogD (pH = 7.4): 1.3990846
• Log P: 3.580524
• 摩尔折射率: 117.1185 cm^3
• 极化性: 41.35148 Å^3
• 极化表面积: 80.9 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: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.69
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5