1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxamide

• ChemBase编号: 841776
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)C(=O)N)CC(C)C
• InChI: InChI=1S/C16H26N4O2/c1-4-20-14(9-13(18-20)8-11(2)3)16(22)19-7-5-6-12(10-19)15(17)21/h9,11-12H,4-8,10H2,1-3H3,(H2,17,21)
• InChIKey: OZEQTTTUUJZIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidine-3-carboxamide
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.830544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96139747
• LogD (pH = 7.4): 0.9614757
• Log P: 0.9614766
• 摩尔折射率: 96.8774 cm^3
• 极化性: 32.41854 Å^3
• 极化表面积: 81.22 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: -0.33
• LOG S: -2.46
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 5