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

• ChemBase编号: 450310
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: n1c(onc1CNC(=O)c1n(ccn1)C)C1CCCC1
• Canonical SMILES: O=C(c1nccn1C)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C13H17N5O2/c1-18-7-6-14-11(18)12(19)15-8-10-16-13(20-17-10)9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3,(H,15,19)
• InChIKey: YMKDYAGUPXAGIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.228516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2391028
• LogD (pH = 7.4): 1.2408234
• Log P: 1.2408472
• 摩尔折射率: 73.1431 cm^3
• 极化性: 26.78738 Å^3
• 极化表面积: 85.84 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: 0.67
• LOG S: -1.78
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4