4-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 745361
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1(nc(cc1C)C)CC(n1c(ncc1)c1ccc(C(=O)O)cc1)C
• Canonical SMILES: Cc1nn(c(c1)C)CC(n1ccnc1c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H20N4O2/c1-12-10-13(2)22(20-12)11-14(3)21-9-8-19-17(21)15-4-6-16(7-5-15)18(23)24/h4-10,14H,11H2,1-3H3,(H,23,24)
• InChIKey: RUFSJBWOJZOMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 4-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]imidazol-2-yl}benzoic acid
• 别名: 4-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.13
• LOG S: -4.24
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.3937713
• LogD (pH = 7.4): 0.24705182
• Log P: 1.4533155
• 摩尔折射率: 113.4197 cm^3
• 极化性: 35.02182 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.9029756
• 质子受体: 4
• 质子供体: 1