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

• ChemBase编号: 485761
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(c2c(OC)cccc2)CC(N(Cc2cn(nc2)CC)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(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)17-7-5-6-8-18(17)23-3/h5-8,11,14-15H,4,9-10,12-13H2,1-3H3
• InChIKey: XZNBCHUOTMYFJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine
• 别名: 1-[(1-ethyl-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): 0.9492386
• LogD (pH = 7.4): 2.4652858
• Log P: 2.696454
• 摩尔折射率: 105.6833 cm^3
• 极化性: 35.837612 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: 2.29
• LOG S: -2.44
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5