1-(4-cyclohexylpiperazin-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase编号: 529088
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(CC(=O)N2CCN(CC2)C2CCCCC2)c([nH]nc1C)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H28N4O/c1-13-16(14(2)19-18-13)12-17(22)21-10-8-20(9-11-21)15-6-4-3-5-7-15/h15H,3-12H2,1-2H3,(H,18,19)
• InChIKey: UVTVGIAKRYAFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclohexylpiperazin-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-cyclohexylpiperazin-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
• 别名: 1-cyclohexyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 15.111213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1223948
• LogD (pH = 7.4): 0.65427613
• Log P: 1.5329093
• 摩尔折射率: 89.4741 cm^3
• 极化性: 34.033123 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.48
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3