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

• ChemBase编号: 683074
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C18H27N5O/c1-3-7-15-14-17(21(2)20-15)18(24)23-12-5-4-8-16(23)9-13-22-11-6-10-19-22/h6,10-11,14,16H,3-5,7-9,12-13H2,1-2H3
• InChIKey: KUKNZZKMBHMRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(1-methyl-3-propyl-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): 2.095023
• LogD (pH = 7.4): 2.0952451
• Log P: 2.095248
• 摩尔折射率: 117.2001 cm^3
• 极化性: 35.75194 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.38
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6