N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazole-2-carboxamide

• ChemBase编号: 681441
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: n1c(onc1CC(C)C)CN(C(=O)c1ncc[nH]1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1ncc[nH]1)C)C
• InChI: InChI=1S/C12H17N5O2/c1-8(2)6-9-15-10(19-16-9)7-17(3)12(18)11-13-4-5-14-11/h4-5,8H,6-7H2,1-3H3,(H,13,14)
• InChIKey: MVIFAZDNFXIDKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazole-2-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazole-2-carboxamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.817763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0599792
• LogD (pH = 7.4): 1.0606953
• Log P: 1.0623116
• 摩尔折射率: 70.3184 cm^3
• 极化性: 25.747374 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 0.43
• LOG S: -1.48
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5