1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 641868
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(cn(nc1)CC)CN1C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H26N4O/c1-4-22-14-16(11-19-22)13-20-9-10-21(12-15(20)2)17-5-7-18(23-3)8-6-17/h5-8,11,14-15H,4,9-10,12-13H2,1-3H3
• InChIKey: FIDWCEDAIGWMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-2-methylpiperazine
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7080465
• LogD (pH = 7.4): 2.344138
• Log P: 2.696454
• 摩尔折射率: 105.6833 cm^3
• 极化性: 35.835434 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.26
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5