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

• ChemBase编号: 840381
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(n(nc1)CC)C)CN1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H28N4O/c1-5-24-17(4)19(11-21-24)13-22-6-7-23(20(25)14-22)12-18-9-15(2)8-16(3)10-18/h8-11H,5-7,12-14H2,1-4H3
• InChIKey: MSHVGLONYXZDDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1067746
• LogD (pH = 7.4): 2.585758
• Log P: 2.5970557
• 摩尔折射率: 113.8286 cm^3
• 极化性: 38.67528 Å^3
• 极化表面积: 41.37 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: 2.44
• LOG S: -3.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5