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

• ChemBase编号: 846627
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(c(n(nc1)C)C)CN1CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H34N4O2/c1-16-17(2)22(28-5)7-6-19(16)14-26-10-9-25(15-21(26)8-11-27)13-20-12-23-24(4)18(20)3/h6-7,12,21,27H,8-11,13-15H2,1-5H3
• InChIKey: ZROQMTFFIKQFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1,5-dimethyl-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): -0.28163803
• LogD (pH = 7.4): 1.4920306
• Log P: 2.412453
• 摩尔折射率: 126.69 cm^3
• 极化性: 43.972546 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.14
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6