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

• ChemBase编号: 466939
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: n1(ncc(c1)CN1CC(N(CC1)CCCc1ccccc1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C25H32N4O/c30-17-13-25-21-27(15-16-28(25)14-7-10-22-8-3-1-4-9-22)19-23-18-26-29(20-23)24-11-5-2-6-12-24/h1-6,8-9,11-12,18,20,25,30H,7,10,13-17,19,21H2
• InChIKey: RAGWCKBORKWYSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73743224
• LogD (pH = 7.4): 2.4544284
• Log P: 3.7349083
• 摩尔折射率: 123.809 cm^3
• 极化性: 48.336266 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 4.52
• LOG S: -3.8
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 9