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

• ChemBase编号: 316590
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C22H34N4O/c1-17(2)12-20-13-21(24-23-20)15-25-9-10-26(22(16-25)8-11-27)14-19-7-5-4-6-18(19)3/h4-7,13,17,22,27H,8-12,14-16H2,1-3H3,(H,23,24)
• InChIKey: XZVZHKFGQOWJKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5270991
• LogD (pH = 7.4): 2.2973354
• Log P: 3.2686088
• 摩尔折射率: 113.121 cm^3
• 极化性: 43.469803 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.05
• LOG S: -2.61
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7