5-methyl-1-(4-methylphenyl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-2-one

• ChemBase编号: 827709
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2ccc(cc2)C)c2n(nc1)cccc2
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C20H20N4O2/c1-14-6-8-16(9-7-14)23-12-15(2)22(13-19(23)25)20(26)17-11-21-24-10-4-3-5-18(17)24/h3-11,15H,12-13H2,1-2H3
• InChIKey: JDJRXWSOUHMUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.283265
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3359876
• LogD (pH = 7.4): 2.335998
• Log P: 2.335998
• 摩尔折射率: 109.8185 cm^3
• 极化性: 37.821938 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.08
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2