N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,4-dimethyl-1H-imidazole-2-carboxamide

• ChemBase编号: 501464
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: n1c(onc1CN(C(=O)c1nc(c[nH]1)C)C)C1CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N(Cc1noc(n1)C1CC1)C
• InChI: InChI=1S/C12H15N5O2/c1-7-5-13-10(14-7)12(18)17(2)6-9-15-11(19-16-9)8-3-4-8/h5,8H,3-4,6H2,1-2H3,(H,13,14)
• InChIKey: ACTVQGOBVBKOJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.236466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.599287
• LogD (pH = 7.4): 0.60101324
• Log P: 0.60109675
• 摩尔折射率: 68.5326 cm^3
• 极化性: 24.967834 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.56
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4