2-(1-cyclohexyl-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 564160
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: N1(C(CN(Cc2n[nH]c(c2)C(C)C)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C19H34N4O/c1-15(2)19-12-16(20-21-19)13-22-9-10-23(18(14-22)8-11-24)17-6-4-3-5-7-17/h12,15,17-18,24H,3-11,13-14H2,1-2H3,(H,20,21)
• InChIKey: FGANKNDRFDJEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclohexyl-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.176846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8267745
• LogD (pH = 7.4): 0.6612876
• Log P: 2.4633698
• 摩尔折射率: 99.8034 cm^3
• 极化性: 38.7363 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -2.45
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5