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

• ChemBase编号: 438585
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1(c(nn(c1)CC)C)CN1CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cn(nc1C)CC
• InChI: InChI=1S/C23H36N4O2/c1-6-27-15-21(19(4)24-27)13-25-10-11-26(22(16-25)9-12-28)14-20-7-8-23(29-5)18(3)17(20)2/h7-8,15,22,28H,6,9-14,16H2,1-5H3
• InChIKey: IDMFNSQOTYUUHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-3-methyl-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-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-3-methyl-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): 0.035546802
• LogD (pH = 7.4): 1.8102001
• Log P: 2.7010698
• 摩尔折射率: 130.8804 cm^3
• 极化性: 45.813915 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: 3.46
• LOG S: -2.55
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6