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

• ChemBase编号: 753822
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: n1(ncc(c1)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C22H34N4O2/c1-17(2)26-15-20(12-23-26)13-24-8-9-25(21(16-24)7-10-27)14-19-5-6-22(28-4)18(3)11-19/h5-6,11-12,15,17,21,27H,7-10,13-14,16H2,1-4H3
• InChIKey: GLWAUNYLBRVONT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.02634086
• LogD (pH = 7.4): 1.78824
• Log P: 2.4728532
• 摩尔折射率: 125.6665 cm^3
• 极化性: 44.12933 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -2.5
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6