4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 491596
• 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(C)C)CC)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-5-24-18(12-17(21-24)14(2)3)20(26)22-10-11-23(19(25)13-22)16-8-6-15(4)7-9-16/h6-9,12,14H,5,10-11,13H2,1-4H3
• InChIKey: JMAKPFCIMATKBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293404
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4689794
• LogD (pH = 7.4): 2.4690466
• Log P: 2.4690473
• 摩尔折射率: 112.8022 cm^3
• 极化性: 38.220226 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: 1.24
• LOG S: -2.84
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4