2-methoxy-5-{1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 787745
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(n(c2ccc(c3n(cnn3)C)cc2)ccn1)c1cc(C(=O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)c1nccn1c1ccc(cc1)c1nncn1C
• InChI: InChI=1S/C20H17N5O3/c1-24-12-22-23-19(24)13-3-6-15(7-4-13)25-10-9-21-18(25)14-5-8-17(28-2)16(11-14)20(26)27/h3-12H,1-2H3,(H,26,27)
• InChIKey: GPFLTAVGLQRSCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 2-methoxy-5-{1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]imidazol-2-yl}benzoic acid
• 别名: 2-methoxy-5-{1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5565062
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0220848
• LogD (pH = 7.4): -0.28304055
• Log P: 1.1207936
• 摩尔折射率: 135.9967 cm^3
• 极化性: 40.479774 Å^3
• 极化表面积: 95.06 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: 6
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.0
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 5