5-({[2-(trifluoromethoxy)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid

• ChemBase编号: 819083
• 分子式: C13H10F3N3O4
• 平均质量: 329.2314096
• 单一同位素质量: 329.06234048
• SMILES: c1(c(C(=O)NCc2c(OC(F)(F)F)cccc2)[nH]cn1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C13H10F3N3O4/c14-13(15,16)23-8-4-2-1-3-7(8)5-17-11(20)9-10(12(21)22)19-6-18-9/h1-4,6H,5H2,(H,17,20)(H,18,19)(H,21,22)
• InChIKey: RGEZFPQGTFRDJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(trifluoromethoxy)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-({[2-(trifluoromethoxy)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• 别名: 5-({[2-(trifluoromethoxy)benzyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3348842
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.33451167
• LogD (pH = 7.4): -1.0750719
• Log P: 1.6382976
• 摩尔折射率: 67.4325 cm^3
• 极化性: 25.962835 Å^3
• 极化表面积: 104.31 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: 5
• 质子供体: 3
• Log P: 2.52
• LOG S: -3.75
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 6