5-[3-(3-methyl-1H-1,2,4-triazol-5-yl)propanoyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 593801
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(nn2c(c1)CN(C(=O)CCc1nc(n[nH]1)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)CCc1[nH]nc(n1)C
• InChI: InChI=1S/C19H21N7O2/c1-13-20-17(23-22-13)7-8-18(27)25-9-10-26-15(12-25)11-16(24-26)19(28)21-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H,21,28)(H,20,22,23)
• InChIKey: ZHZTVUYSJQBMLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2878065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0493973
• LogD (pH = 7.4): 1.0441638
• Log P: 1.0495944
• 摩尔折射率: 117.0795 cm^3
• 极化性: 38.61002 Å^3
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.31
• LOG S: -3.01
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5