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

• ChemBase编号: 372404
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C23H36N4O2/c1-4-29-23-8-6-5-7-19(23)15-27-11-10-26(17-22(27)9-12-28)16-21-14-20(24-25-21)13-18(2)3/h5-8,14,18,22,28H,4,9-13,15-17H2,1-3H3,(H,24,25)
• InChIKey: SOXSCXCFBRXXEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(2-ethoxybenzyl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95617694
• LogD (pH = 7.4): 2.5964072
• Log P: 2.9543242
• 摩尔折射率: 119.2916 cm^3
• 极化性: 46.05218 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 4.05
• LOG S: -2.07
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7