2-(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)benzoic acid

• ChemBase编号: 762724
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(n(Cc2cn(nc2)c2c(C)cccc2)ccn1)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)Cn1ccnc1c1ccccc1C(=O)O
• InChI: InChI=1S/C21H18N4O2/c1-15-6-2-5-9-19(15)25-14-16(12-23-25)13-24-11-10-22-20(24)17-7-3-4-8-18(17)21(26)27/h2-12,14H,13H2,1H3,(H,26,27)
• InChIKey: IAGUFNXCBMFZGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0282187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6951153
• LogD (pH = 7.4): 1.5100329
• Log P: 2.762104
• 摩尔折射率: 114.2828 cm^3
• 极化性: 39.937588 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.17
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 5