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

• ChemBase编号: 519988
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2n[nH]c(c2)C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C22H34N4O2/c1-4-28-22-8-6-5-7-18(22)14-26-11-10-25(16-20(26)9-12-27)15-19-13-21(17(2)3)24-23-19/h5-8,13,17,20,27H,4,9-12,14-16H2,1-3H3,(H,23,24)
• InChIKey: BKYDPZPAYOPZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-ethoxybenzyl)-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.176841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.59585476
• LogD (pH = 7.4): 2.2334564
• Log P: 2.5877092
• 摩尔折射率: 114.6136 cm^3
• 极化性: 44.20843 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: 3.52
• LOG S: -2.05
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6