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

• ChemBase编号: 337978
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: n1[nH]c(cc1CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C22H34N4O2/c1-16(2)21-12-19(23-24-21)14-25-8-9-26(20(15-25)7-10-27)13-18-5-6-22(28-4)17(3)11-18/h5-6,11-12,16,20,27H,7-10,13-15H2,1-4H3,(H,23,24)
• InChIKey: UMUZSCISSZNPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1-(4-methoxy-3-methylbenzyl)-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): 0.45967332
• LogD (pH = 7.4): 2.1923506
• Log P: 2.7443225
• 摩尔折射率: 114.9062 cm^3
• 极化性: 44.13136 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 3.49
• LOG S: -2.67
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6