2-(1-cyclopentyl-4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 681948
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C1CCCC1)CCO)c1c(OC)cccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C22H32N4O2/c1-28-22-9-5-4-8-21(22)26-16-18(14-23-26)15-24-11-12-25(19-6-2-3-7-19)20(17-24)10-13-27/h4-5,8-9,14,16,19-20,27H,2-3,6-7,10-13,15,17H2,1H3
• InChIKey: PAUAUIWDDIYZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclopentyl-4-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-cyclopentyl-4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76892513
• LogD (pH = 7.4): 0.78145343
• Log P: 2.474236
• 摩尔折射率: 112.7168 cm^3
• 极化性: 44.245598 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -2.58
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6