5-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 654808
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1Cc2n(nc(c2)C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1cnn2c1n(C)cc2)Nc1ccccc1
• InChI: InChI=1S/C20H19N7O2/c1-24-7-9-27-19(24)16(12-21-27)20(29)25-8-10-26-15(13-25)11-17(23-26)18(28)22-14-5-3-2-4-6-14/h2-7,9,11-12H,8,10,13H2,1H3,(H,22,28)
• InChIKey: OIRPPOSGGDVTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.548348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7618779
• LogD (pH = 7.4): 1.7618757
• Log P: 1.7618786
• 摩尔折射率: 130.1091 cm^3
• 极化性: 39.445595 Å^3
• 极化表面积: 89.46 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: 1.15
• LOG S: -3.01
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 3