1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-methylphenyl)methyl]piperazine

• ChemBase编号: 646814
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(c(n(nc1)C)C)CN1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H26N4/c1-15-6-4-5-7-17(15)13-21-8-10-22(11-9-21)14-18-12-19-20(3)16(18)2/h4-7,12H,8-11,13-14H2,1-3H3
• InChIKey: FMMMZEGXHAWAAI-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-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methylphenyl)methyl]piperazine
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12759918
• LogD (pH = 7.4): 1.641934
• Log P: 2.627078
• 摩尔折射率: 104.3577 cm^3
• 极化性: 35.41218 Å^3
• 极化表面积: 24.3 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: 1.32
• LOG S: -1.5
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4