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

• ChemBase编号: 581348
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(nn2c(c1)CN(C(=O)c1[nH]cnc1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1cnc[nH]1)Nc1ccccc1
• InChI: InChI=1S/C17H16N6O2/c24-16(20-12-4-2-1-3-5-12)14-8-13-10-22(6-7-23(13)21-14)17(25)15-9-18-11-19-15/h1-5,8-9,11H,6-7,10H2,(H,18,19)(H,20,24)
• InChIKey: OJQKBSPKVYPUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazole-5-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(3H-imidazole-4-carbonyl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(1H-imidazol-5-ylcarbonyl)-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.436887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3087736
• LogD (pH = 7.4): 0.44530782
• Log P: 0.45131382
• 摩尔折射率: 104.3481 cm^3
• 极化性: 33.842117 Å^3

Provided by Chembridge

• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.05