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

• ChemBase编号: 632630
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(c(n(nc1)CC)C)CN1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cnn(c1C)CC
• InChI: InChI=1S/C22H34N4O3/c1-5-26-17(2)19(13-23-26)15-24-7-8-25(20(16-24)6-9-27)14-18-10-21(28-3)12-22(11-18)29-4/h10-13,20,27H,5-9,14-16H2,1-4H3
• InChIKey: SZAKYOKHAOVODH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 44.800144 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6773685
• LogD (pH = 7.4): 1.050085
• Log P: 1.5847468
• 摩尔折射率: 127.8194 cm^3

Provided by Chembridge

• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 2.65
• LOG S: -1.8