5-[(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)carbamoyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 616972
• 分子式: C14H16F3N5O3
• 平均质量: 359.3037496
• 单一同位素质量: 359.12052406
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1c(nc[nH]1)C(=O)O)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C14H16F3N5O3/c1-7(5-22-9(14(15,16)17)3-8(2)21-22)4-18-12(23)10-11(13(24)25)20-6-19-10/h3,6-7H,4-5H2,1-2H3,(H,18,23)(H,19,20)(H,24,25)
• InChIKey: HSRVQXSRTFAHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-[({2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}amino)carbonyl]-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6672113
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1232147
• LogD (pH = 7.4): -2.5344594
• Log P: 0.07980201
• 摩尔折射率: 92.4665 cm^3
• 极化性: 29.347221 Å^3
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.31
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 7