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

• ChemBase编号: 716576
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C20H28N4/c1-15-4-8-19(9-5-15)24-11-10-23(16(2)13-24)14-18-12-21-22(3)20(18)17-6-7-17/h4-5,8-9,12,16-17H,6-7,10-11,13-14H2,1-3H3
• InChIKey: HEJUDSUJGZCESL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-methyl-4-(4-methylphenyl)piperazine
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-2-methyl-4-(4-methylphenyl)piperazine
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-methyl-4-(4-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2413098
• LogD (pH = 7.4): 2.995166
• Log P: 3.6340694
• 摩尔折射率: 111.8558 cm^3
• 极化性: 37.971184 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: 2
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.33
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4