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

• ChemBase编号: 781984
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H32N4O/c30-17-13-24-20-28(15-16-29(24)14-7-10-21-8-3-1-4-9-21)19-23-18-26-27-25(23)22-11-5-2-6-12-22/h1-6,8-9,11-12,18,24,30H,7,10,13-17,19-20H2,(H,26,27)
• InChIKey: GWBFSEDNPRJLFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethanol
• 别名: 2-{1-(3-phenylpropyl)-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): 0.85069543
• LogD (pH = 7.4): 2.4990456
• Log P: 3.9863496
• 摩尔折射率: 123.8989 cm^3
• 极化性: 49.04081 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.37
• LOG S: -3.23
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 9