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

• ChemBase编号: 857810
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cn(nc1C)CCC
• InChI: InChI=1S/C24H38N4O2/c1-6-10-28-16-22(20(4)25-28)14-26-11-12-27(23(17-26)9-13-29)15-21-7-8-24(30-5)19(3)18(21)2/h7-8,16,23,29H,6,9-15,17H2,1-5H3
• InChIKey: GKQYUBUCWIZREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-2,3-dimethylbenzyl)-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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): 0.5581755
• LogD (pH = 7.4): 2.332829
• Log P: 3.2235923
• 摩尔折射率: 135.4044 cm^3
• 极化性: 47.657185 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -2.96
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6