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

• ChemBase编号: 480755
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)cn(nc1)C(C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)24-12-18(10-21-24)20(26)23-6-5-22(19(25)13-23)11-17-8-15(3)7-16(4)9-17/h7-10,12,14H,5-6,11,13H2,1-4H3
• InChIKey: KQRIPLIJJZWATF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404142
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.170653
• LogD (pH = 7.4): 2.1706648
• Log P: 2.170665
• 摩尔折射率: 113.4268 cm^3
• 极化性: 38.232018 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: 1.29
• LOG S: -2.89
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4