5-[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})carbamoyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 381966
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]cnc1C(=O)O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C14H19N5O4/c1-4-19(6-9-17-10(23-18-9)5-8(2)3)13(20)11-12(14(21)22)16-7-15-11/h7-8H,4-6H2,1-3H3,(H,15,16)(H,21,22)
• InChIKey: AKXSSUFKAXGNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})carbamoyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})carbamoyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-({ethyl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8755853
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.90692115
• LogD (pH = 7.4): -2.3369026
• Log P: 0.5564473
• 摩尔折射率: 82.3515 cm^3
• 极化性: 30.030111 Å^3
• 极化表面积: 125.21 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: 7
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.14
• 极化表面积: 125.21 Å^2
• 可自由旋转的化学键: 7