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

• ChemBase编号: 422458
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CN(C(=O)CCc2n[nH]c(c2C)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H24N4O3/c1-13-14(2)20-21-15(13)8-9-18(24)22-10-11-23(19(25)12-22)16-6-4-5-7-17(16)26-3/h4-7H,8-12H2,1-3H3,(H,20,21)
• InChIKey: UKUVGZIEIMWQCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.132423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0339711
• LogD (pH = 7.4): 1.034207
• Log P: 1.03421
• 摩尔折射率: 99.0087 cm^3
• 极化性: 37.363956 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: 1.93
• LOG S: -3.45
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5