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

• ChemBase编号: 440962
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-5-24-18(12-17(21-24)14(2)3)20(26)22-10-11-23(19(25)13-22)15-6-8-16(27-4)9-7-15/h6-9,12,14H,5,10-11,13H2,1-4H3
• InChIKey: OYVMXAUERGQTNX-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-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.295874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7978867
• LogD (pH = 7.4): 1.7979538
• Log P: 1.7979547
• 摩尔折射率: 114.2242 cm^3
• 极化性: 38.989166 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.41
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5