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

• ChemBase编号: 447439
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1(C(=O)CN(C(=O)CCc2c([nH]nc2C)C)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CCc1c(C)n[nH]c1C)c1ccccc1Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-12-10-24(17-7-5-4-6-16(17)20)19(26)11-23(12)18(25)9-8-15-13(2)21-22-14(15)3/h4-7,12H,8-11H2,1-3H3,(H,21,22)
• InChIKey: RTOPOMVWZVWPOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.92477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9531071
• LogD (pH = 7.4): 1.9564905
• Log P: 1.9565338
• 摩尔折射率: 101.7432 cm^3
• 极化性: 38.571182 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.9
• LOG S: -4.41
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4