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

• ChemBase编号: 715645
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: N1(C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C23H36N4O3/c1-17(2)9-19-12-20(25-24-19)15-26-6-7-27(21(16-26)5-8-28)14-18-10-22(29-3)13-23(11-18)30-4/h10-13,17,21,28H,5-9,14-16H2,1-4H3,(H,24,25)
• InChIKey: XMIMJNPQKLLHEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343021
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.56201947
• LogD (pH = 7.4): 2.147674
• Log P: 2.4398448
• 摩尔折射率: 121.0062 cm^3
• 极化性: 46.72251 Å^3
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.61
• LOG S: -2.15
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 7