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

• ChemBase编号: 605247
• 分子式: C16H15N7O2
• 平均质量: 337.336
• 单一同位素质量: 337.12872276
• SMILES: c1(nn2c(c1)CN(C(=O)c1ncn[nH]1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1ncn[nH]1)Nc1ccccc1
• InChI: InChI=1S/C16H15N7O2/c24-15(19-11-4-2-1-3-5-11)13-8-12-9-22(6-7-23(12)21-13)16(25)14-17-10-18-20-14/h1-5,8,10H,6-7,9H2,(H,19,24)(H,17,18,20)
• InChIKey: JNCKBOXCKCDMKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.157622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.56096894
• LogD (pH = 7.4): -0.46707278
• Log P: 0.644992
• 摩尔折射率: 103.8545 cm^3
• 极化性: 32.997047 Å^3
• 极化表面积: 108.8 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: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.15
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 3