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

• ChemBase编号: 315414
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1(ncc(c1)CN1CC(N(CC(C)C)CC1)CCO)c1c(OC)cccc1
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C21H32N4O2/c1-17(2)13-24-10-9-23(16-19(24)8-11-26)14-18-12-22-25(15-18)20-6-4-5-7-21(20)27-3/h4-7,12,15,17,19,26H,8-11,13-14,16H2,1-3H3
• InChIKey: DGCLRLPWJIZJFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8236579
• LogD (pH = 7.4): 0.78237754
• Log P: 2.3638375
• 摩尔折射率: 110.0478 cm^3
• 极化性: 43.134823 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.75
• LOG S: -1.96
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6