2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 858207
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C23H36N4O2/c1-17(2)11-20-13-21(25-24-20)15-26-8-9-27(22(16-26)7-10-28)14-19-5-6-23(29-4)18(3)12-19/h5-6,12-13,17,22,28H,7-11,14-16H2,1-4H3,(H,24,25)
• InChIKey: RAYCSIYHBFXWGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-1-(4-methoxy-3-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.343021
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8217605
• LogD (pH = 7.4): 2.5554852
• Log P: 3.1109376
• 摩尔折射率: 119.5842 cm^3
• 极化性: 45.97497 Å^3
• 极化表面积: 64.62 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: 2
• Log P: 4.02
• LOG S: -2.95
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7