2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 852576
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C23H36N4O/c1-4-27-20(3)23(19(2)24-27)18-25-14-15-26(22(17-25)12-16-28)13-8-11-21-9-6-5-7-10-21/h5-7,9-10,22,28H,4,8,11-18H2,1-3H3
• InChIKey: QQNVOGBMYOEPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenylpropyl)-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): -0.27174684
• LogD (pH = 7.4): 1.4314613
• Log P: 2.7646894
• 摩尔折射率: 128.8405 cm^3
• 极化性: 45.153645 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: 3.55
• LOG S: -3.29
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8