2-(3-methyl-1H-pyrazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 419391
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)Cn2nc(cc2)C)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)Cn1ccc(n1)C)c1ccccc1C
• InChI: InChI=1S/C18H24N4O/c1-14-6-4-5-7-17(14)20-10-11-22(16(3)12-20)18(23)13-21-9-8-15(2)19-21/h4-9,16H,10-13H2,1-3H3
• InChIKey: BVJYTJQJPJEBHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 2-methyl-4-(2-methylphenyl)-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.309732
• LogD (pH = 7.4): 2.318986
• Log P: 2.3191051
• 摩尔折射率: 103.2617 cm^3
• 极化性: 34.765472 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.55
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3