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

• ChemBase编号: 640376
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(CCc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C24H30N4O/c29-16-12-23-19-27(14-15-28(23)13-11-20-7-3-1-4-8-20)18-22-17-25-26-24(22)21-9-5-2-6-10-21/h1-10,17,23,29H,11-16,18-19H2,(H,25,26)
• InChIKey: OOFBCAXWPYCHTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.460171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5038845
• LogD (pH = 7.4): 2.206009
• Log P: 3.541781
• 摩尔折射率: 119.2979 cm^3
• 极化性: 47.19329 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 3.99
• LOG S: -2.77
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8