5-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)carbamoyl)-1H-imidazole-4-carboxylic acid

• ChemBase编号: 483990
• 分子式: C16H14FN5O3
• 平均质量: 343.3124632
• 单一同位素质量: 343.10806755
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: CN(C(=O)c1[nH]cnc1C(=O)O)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C16H14FN5O3/c1-22(15(23)13-14(16(24)25)19-8-18-13)7-10-6-20-21-12(10)9-2-4-11(17)5-3-9/h2-6,8H,7H2,1H3,(H,18,19)(H,20,21)(H,24,25)
• InChIKey: BHEZJRMGBDQHQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)carbamoyl)-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)carbamoyl)-1H-imidazole-4-carboxylic acid
• 别名: 5-{[{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.475437
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.39392576
• LogD (pH = 7.4): -1.7932321
• Log P: 0.8815059
• 摩尔折射率: 87.9269 cm^3
• 极化性: 33.0922 Å^3
• 极化表面积: 114.97 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: 5
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.37
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 5