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

• ChemBase编号: 354867
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)CN(C(C1)C)CCn1nc(cc1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)CCn1ccc(n1)C
• InChI: InChI=1S/C18H24N4O/c1-14-4-6-17(7-5-14)22-12-16(3)20(13-18(22)23)10-11-21-9-8-15(2)19-21/h4-9,16H,10-13H2,1-3H3
• InChIKey: ABTXOWGDOWPHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-[2-(3-methylpyrazol-1-yl)ethyl]piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.534243
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3337208
• LogD (pH = 7.4): 2.0612097
• Log P: 2.0859432
• 摩尔折射率: 102.5408 cm^3
• 极化性: 35.05986 Å^3
• 极化表面积: 41.37 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: 2.89
• LOG S: -3.95
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4