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

• ChemBase编号: 614301
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C17H25N5O2/c1-3-6-13-11-14(22(2)20-13)16(23)18-10-9-15-19-17(24-21-15)12-7-4-5-8-12/h11-12H,3-10H2,1-2H3,(H,18,23)
• InChIKey: VNQDVUYWWFELRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.438689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4457772
• LogD (pH = 7.4): 2.4458687
• Log P: 2.44587
• 摩尔折射率: 103.1141 cm^3
• 极化性: 34.018265 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.89
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7