1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 391287
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(n(nc1)C)C)CN1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H26N4O/c1-14-12-22(17-7-5-6-8-18(17)23-4)10-9-21(14)13-16-11-19-20(3)15(16)2/h5-8,11,14H,9-10,12-13H2,1-4H3
• InChIKey: CFPCPGHPTABLNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51201457
• LogD (pH = 7.4): 2.1639788
• Log P: 2.5392075
• 摩尔折射率: 106.0844 cm^3
• 极化性: 35.75816 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.38
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4