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

• ChemBase编号: 744568
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C24H38N4O2/c1-17(2)12-21-13-22(26-25-21)15-27-9-10-28(23(16-27)8-11-29)14-20-6-7-24(30-5)19(4)18(20)3/h6-7,13,17,23,29H,8-12,14-16H2,1-5H3,(H,25,26)
• InChIKey: WLKIKMBLCSUMDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.8883924
• Log P: 3.624359
• 摩尔折射率: 124.6254 cm^3
• 极化性: 47.740574 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
• Acid pKa: 14.343021
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1203107

Provided by Chembridge

• Log P: 4.42
• LOG S: -3.02
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2