[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase编号: 369016
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)(CO)CC=C)C
• InChI: InChI=1S/C17H27N3O2/c1-4-7-14-11-15(19(3)18-14)16(22)20-10-6-9-17(12-20,13-21)8-5-2/h5,11,21H,2,4,6-10,12-13H2,1,3H3
• InChIKey: JKDIJDIIJACMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(2-methyl-5-propylpyrazole-3-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• 别名: {3-allyl-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7932028
• LogD (pH = 7.4): 1.793291
• Log P: 1.793292
• 摩尔折射率: 99.5626 cm^3
• 极化性: 33.409016 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 0.72
• LOG S: -2.04
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6