5-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 837331
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)Nc3ccccc3)CC2)c(nn(c1)CC)C
• Canonical SMILES: CCn1cc(c(n1)C)C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-3-25-13-17(14(2)22-25)20(28)24-9-10-26-16(12-24)11-18(23-26)19(27)21-15-7-5-4-6-8-15/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,21,27)
• InChIKey: SNJIUAVQFQRRKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.548348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.565686
• LogD (pH = 7.4): 1.5658163
• Log P: 1.5658209
• 摩尔折射率: 129.7593 cm^3
• 极化性: 39.182194 Å^3
• 极化表面积: 85.05 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.35
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4