N-phenyl-5-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 475707
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(nn2c(c1)CN(C(=O)C(n1ncnc1)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(C(n1cncn1)C)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H19N7O2/c1-13(25-12-19-11-20-25)18(27)23-7-8-24-15(10-23)9-16(22-24)17(26)21-14-5-3-2-4-6-14/h2-6,9,11-13H,7-8,10H2,1H3,(H,21,26)
• InChIKey: ZLQXKNXYDVGAKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.548403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78009576
• LogD (pH = 7.4): 0.78028244
• Log P: 0.7802878
• 摩尔折射率: 122.9156 cm^3
• 极化性: 36.853626 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.26
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 4