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

• ChemBase编号: 465510
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N(Cc2c(C)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C22H34N4O/c1-5-26-19(4)22(18(3)23-26)16-24-11-12-25(21(15-24)10-13-27)14-20-9-7-6-8-17(20)2/h6-9,21,27H,5,10-16H2,1-4H3
• InChIKey: HPJNKRQWDKKQKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35216826
• LogD (pH = 7.4): 1.3963239
• Log P: 2.5448809
• 摩尔折射率: 124.5257 cm^3
• 极化性: 43.305305 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -2.43
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6