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

• ChemBase编号: 664335
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1c[nH]nc1c1ccc(cc1)OC
• InChI: InChI=1S/C22H32N4O2/c1-28-21-8-6-17(7-9-21)22-18(14-23-24-22)15-25-11-12-26(19-4-2-3-5-19)20(16-25)10-13-27/h6-9,14,19-20,27H,2-5,10-13,15-16H2,1H3,(H,23,24)
• InChIKey: PJXFCYWFAANCCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.510403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.59843165
• LogD (pH = 7.4): 0.8362203
• Log P: 2.7256773
• 摩尔折射率: 112.8067 cm^3
• 极化性: 44.928764 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 3.3
• LOG S: -1.99
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6