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

• ChemBase编号: 638026
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: n1(ncc(c1)CN1CC(N(Cc2c(C)cccc2)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C24H30N4O/c1-20-7-5-6-8-22(20)18-27-13-12-26(19-24(27)11-14-29)16-21-15-25-28(17-21)23-9-3-2-4-10-23/h2-10,15,17,24,29H,11-14,16,18-19H2,1H3
• InChIKey: AVNOAEDUCJYRKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67776006
• LogD (pH = 7.4): 2.436572
• Log P: 3.5151
• 摩尔折射率: 119.4942 cm^3
• 极化性: 46.48629 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 4.28
• LOG S: -2.95
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7