4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 404078
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(=O)N(CCN(C1C)C(=O)CCc1c([nH]nc1C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H26N4O3/c1-13-18(14(2)22-21-13)9-10-19(25)23-11-12-24(20(26)15(23)3)16-5-7-17(27-4)8-6-16/h5-8,15H,9-12H2,1-4H3,(H,21,22)
• InChIKey: UHASUVLASRGBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.163441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3435804
• LogD (pH = 7.4): 1.3469638
• Log P: 1.347007
• 摩尔折射率: 103.4767 cm^3
• 极化性: 39.195335 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 2.0
• LOG S: -3.61
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5