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

• ChemBase编号: 479965
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2cn(nc2)CC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cnn(c1)CC
• InChI: InChI=1S/C22H34N4O2/c1-5-26-14-19(12-23-26)13-24-9-10-25(21(16-24)8-11-27)15-20-6-7-22(28-4)18(3)17(20)2/h6-7,12,14,21,27H,5,8-11,13,15-16H2,1-4H3
• InChIKey: HQOKAUCQZBOJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylpyrazol-4-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxy-2,3-dimethylbenzyl)-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): -0.06432217
• LogD (pH = 7.4): 1.7101741
• Log P: 2.5696995
• 摩尔折射率: 126.2889 cm^3
• 极化性: 44.05181 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: 3.24
• LOG S: -1.53
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6