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

• ChemBase编号: 414909
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C22H34N4O2/c1-17(2)11-19-13-20(24-23-19)15-25-8-9-26(21(16-25)7-10-27)14-18-5-4-6-22(12-18)28-3/h4-6,12-13,17,21,27H,7-11,14-16H2,1-3H3,(H,23,24)
• InChIKey: BOFLETROIGNYDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)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-(3-methoxybenzyl)-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): 0.42133376
• LogD (pH = 7.4): 2.1252172
• Log P: 2.597516
• 摩尔折射率: 114.543 cm^3
• 极化性: 44.20871 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: -2.07
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7