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

• ChemBase编号: 782851
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)c2ccc(cc2)OC)C)c2n(nc1)cccc2
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C20H20N4O3/c1-14-19(25)23(15-6-8-16(27-2)9-7-15)12-11-22(14)20(26)17-13-21-24-10-4-3-5-18(17)24/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: FQCOYGKTKJORDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.313789
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8170842
• LogD (pH = 7.4): 1.8170946
• Log P: 1.8170947
• 摩尔折射率: 111.3156 cm^3
• 极化性: 38.582024 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 0.93
• LOG S: -2.65
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3