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

• ChemBase编号: 743333
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nn2c(c1)CN(C(=O)c1cnc(nc1)CC)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H20N6O2/c1-2-18-21-11-14(12-22-18)20(28)25-8-9-26-16(13-25)10-17(24-26)19(27)23-15-6-4-3-5-7-15/h3-7,10-12H,2,8-9,13H2,1H3,(H,23,27)
• InChIKey: ABUAMRPKPRLTKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethylpyrimidine-5-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(2-ethylpyrimidine-5-carbonyl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(2-ethylpyrimidin-5-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6700513
• LogD (pH = 7.4): 1.6700606
• Log P: 1.6700639
• 摩尔折射率: 117.4314 cm^3
• 极化性: 38.82369 Å^3
• 极化表面积: 93.01 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: 1.18
• LOG S: -2.95
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4