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

• ChemBase编号: 677477
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCCC1CCn1cccn1)CC(C)C
• InChI: InChI=1S/C20H31N5O/c1-4-25-19(15-17(22-25)14-16(2)3)20(26)24-12-6-5-8-18(24)9-13-23-11-7-10-21-23/h7,10-11,15-16,18H,4-6,8-9,12-14H2,1-3H3
• InChIKey: ZLPDQCCUSMPTBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7388601
• LogD (pH = 7.4): 2.7390723
• Log P: 2.739075
• 摩尔折射率: 126.4973 cm^3
• 极化性: 39.43048 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 1.79
• LOG S: -3.33
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7