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

• ChemBase编号: 862889
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c2c(C(=O)O)cccc2)n(ccn1)CCCc1c([nH]nc1C)C
• Canonical SMILES: OC(=O)c1ccccc1c1nccn1CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H20N4O2/c1-12-14(13(2)21-20-12)8-5-10-22-11-9-19-17(22)15-6-3-4-7-16(15)18(23)24/h3-4,6-7,9,11H,5,8,10H2,1-2H3,(H,20,21)(H,23,24)
• InChIKey: SYHYTOMXPMUKOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8799024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4666727
• LogD (pH = 7.4): 0.30860695
• Log P: 1.5213315
• 摩尔折射率: 103.6645 cm^3
• 极化性: 35.029724 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.5
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6