1-cyclohexyl-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 697084
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C19H32N4O/c1-15(2)13-16-14-18(21(3)20-16)19(24)23-11-9-22(10-12-23)17-7-5-4-6-8-17/h14-15,17H,4-13H2,1-3H3
• InChIKey: NIJWRWJVEUCVOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-cyclohexyl-4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazine
• 别名: 1-cyclohexyl-4-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4089079
• LogD (pH = 7.4): 2.166995
• Log P: 2.8289833
• 摩尔折射率: 109.143 cm^3
• 极化性: 37.506504 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.36
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4