3-benzoyl-N-(3-methyl-1-propyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 764755
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(NC(=O)N2CC(C(=O)c3ccccc3)CCC2)n(nc(c1)C)CCC
• Canonical SMILES: CCCn1nc(cc1NC(=O)N1CCCC(C1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-11-24-18(13-15(2)22-24)21-20(26)23-12-7-10-17(14-23)19(25)16-8-5-4-6-9-16/h4-6,8-9,13,17H,3,7,10-12,14H2,1-2H3,(H,21,26)
• InChIKey: GVFJZWPLBQWPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzoyl-N-(3-methyl-1-propyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-benzoyl-N-(5-methyl-2-propylpyrazol-3-yl)piperidine-1-carboxamide
• 别名: 3-benzoyl-N-(3-methyl-1-propyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.22782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8353322
• LogD (pH = 7.4): 2.835864
• Log P: 2.8358715
• 摩尔折射率: 113.4569 cm^3
• 极化性: 38.487328 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5