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

• ChemBase编号: 647133
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)C(n1c(ncc1)C)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(C(n1ccnc1C)C)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-14(25-9-8-21-15(25)2)20(28)24-10-11-26-17(13-24)12-18(23-26)19(27)22-16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,27)
• InChIKey: DZBFNBIVWCQGRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.66

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.548406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26770025
• LogD (pH = 7.4): 1.05803
• Log P: 1.2672181
• 摩尔折射率: 117.1303 cm^3
• 极化性: 39.474693 Å^3
• 极化表面积: 85.05 Å^2