1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-2,2-bis(prop-2-en-1-yl)piperidine

• ChemBase编号: 559919
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCCC2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCCC1(CC=C)CC=C)C
• InChI: InChI=1S/C19H29N3O/c1-5-10-16-15-17(21(4)20-16)18(23)22-14-9-8-13-19(22,11-6-2)12-7-3/h6-7,15H,2-3,5,8-14H2,1,4H3
• InChIKey: NLTOSROULLCXEY-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-bis(prop-2-en-1-yl)piperidine
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-2,2-bis(prop-2-en-1-yl)piperidine
• 别名: 2,2-diallyl-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7692096
• LogD (pH = 7.4): 3.769297
• Log P: 3.769298
• 摩尔折射率: 107.0673 cm^3
• 极化性: 36.22864 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.87
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7