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

• ChemBase编号: 492706
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(N(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H34N4O/c1-15(2)23-10-9-22(14-18(23)8-11-24)13-17-12-20-21-19(17)16-6-4-3-5-7-16/h12,15-16,18,24H,3-11,13-14H2,1-2H3,(H,20,21)
• InChIKey: QZVYNVCVELYHPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.752908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5094423
• LogD (pH = 7.4): 1.1979442
• Log P: 2.5138264
• 摩尔折射率: 100.1272 cm^3
• 极化性: 38.734325 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: 3.36
• LOG S: -1.82
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5