4-{1-[(4,6-dimethylpyridin-3-yl)methyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 852124
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1(c(ncc1)c1ccc(C(=O)O)cc1)Cc1c(cc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(c1)C)Cn1ccnc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H17N3O2/c1-12-9-13(2)20-10-16(12)11-21-8-7-19-17(21)14-3-5-15(6-4-14)18(22)23/h3-10H,11H2,1-2H3,(H,22,23)
• InChIKey: ZYSTVANKFPGURV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4,6-dimethylpyridin-3-yl)methyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 4-{1-[(4,6-dimethylpyridin-3-yl)methyl]imidazol-2-yl}benzoic acid
• 别名: 4-{1-[(4,6-dimethylpyridin-3-yl)methyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7675192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.819253
• LogD (pH = 7.4): 0.6784134
• Log P: 1.0574102
• 摩尔折射率: 98.3557 cm^3
• 极化性: 33.714493 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.54
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4