5-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 515726
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(=O)[nH]c(c1)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1cc(C)[nH]c(=O)c1)Nc1ccccc1
• InChI: InChI=1S/C20H19N5O3/c1-13-9-14(10-18(26)21-13)20(28)24-7-8-25-16(12-24)11-17(23-25)19(27)22-15-5-3-2-4-6-15/h2-6,9-11H,7-8,12H2,1H3,(H,21,26)(H,22,27)
• InChIKey: DVTDYRLOTJHUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(6-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.955643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6729399
• LogD (pH = 7.4): 0.67283523
• Log P: 0.67294246
• 摩尔折射率: 118.0652 cm^3
• 极化性: 38.677017 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 0.48
• LOG S: -2.36
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 3