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

• ChemBase编号: 486630
• 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)NCc1nc(no1)C1CCCCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C17H25N5O2/c1-3-7-13-10-14(22(2)20-13)17(23)18-11-15-19-16(21-24-15)12-8-5-4-6-9-12/h10,12H,3-9,11H2,1-2H3,(H,18,23)
• InChIKey: MOOPUXFVKHMFSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.979764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6752372
• LogD (pH = 7.4): 2.6753275
• Log P: 2.6753287
• 摩尔折射率: 103.0157 cm^3
• 极化性: 34.017044 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.22
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6