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

• ChemBase编号: 461721
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)cc(n[nH]1)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C20H19N5O2/c1-14-2-4-16(5-3-14)25-11-10-24(13-19(25)26)20(27)18-12-17(22-23-18)15-6-8-21-9-7-15/h2-9,12H,10-11,13H2,1H3,(H,22,23)
• InChIKey: WXQHCYNMBCVUIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.299684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4201063
• LogD (pH = 7.4): 1.4236573
• Log P: 1.4290743
• 摩尔折射率: 101.652 cm^3
• 极化性: 39.218975 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.18
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3