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

• ChemBase编号: 695607
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-5-24-18(11-16(4)21-24)20(26)23-7-6-22(19(25)13-23)12-17-9-14(2)8-15(3)10-17/h8-11H,5-7,12-13H2,1-4H3
• InChIKey: YSUOVRVJMQNCSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402418
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8053505
• LogD (pH = 7.4): 1.80546
• Log P: 1.8054613
• 摩尔折射率: 113.477 cm^3
• 极化性: 38.154606 Å^3
• 极化表面积: 58.44 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: 0.79
• LOG S: -2.46
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4