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

• ChemBase编号: 643068
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H21N5O2/c1-14-5-7-15(8-6-14)25-11-10-24(13-19(25)26)20(27)17-12-16(21-22-17)18-4-3-9-23(18)2/h3-9,12H,10-11,13H2,1-2H3,(H,21,22)
• InChIKey: IPHDXOVTVHGCGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.337753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.870236
• LogD (pH = 7.4): 1.8654469
• Log P: 1.870308
• 摩尔折射率: 103.3419 cm^3
• 极化性: 39.57838 Å^3
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.34
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3