N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-6-oxo-1-propylpiperidine-3-carboxamide

• ChemBase编号: 456632
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(NC(=O)C2CN(C(=O)CC2)CCC)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)C1CCC(=O)N(C1)CCC)C
• InChI: InChI=1S/C17H28N4O2/c1-4-6-10-21-16(13(3)11-18-21)19-17(23)14-7-8-15(22)20(12-14)9-5-2/h11,14H,4-10,12H2,1-3H3,(H,19,23)
• InChIKey: KEJWTOWGKQXKOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-6-oxo-1-propylpiperidine-3-carboxamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-6-oxo-1-propylpiperidine-3-carboxamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-6-oxo-1-propylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.026794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1353247
• LogD (pH = 7.4): 2.1353903
• Log P: 2.1353912
• 摩尔折射率: 102.4629 cm^3
• 极化性: 34.45351 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.85
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7