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

• ChemBase编号: 615351
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1nc(no1)C1CCCCC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C17H25N5O2/c1-3-9-22-12(2)14(10-19-22)17(23)18-11-15-20-16(21-24-15)13-7-5-4-6-8-13/h10,13H,3-9,11H2,1-2H3,(H,18,23)
• InChIKey: IPOYVUHVXDKJOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.30898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.529238
• LogD (pH = 7.4): 2.5292814
• Log P: 2.5292823
• 摩尔折射率: 103.7411 cm^3
• 极化性: 34.017426 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: 2.5
• LOG S: -3.75
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6