5-acetyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 696404
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)NCCNc1ncccc1C
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C17H22N6O2/c1-12-4-3-5-18-16(12)19-6-7-20-17(25)15-10-14-11-22(13(2)24)8-9-23(14)21-15/h3-5,10H,6-9,11H2,1-2H3,(H,18,19)(H,20,25)
• InChIKey: UBTKYIGTSKYIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-acetyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.044352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3101037
• LogD (pH = 7.4): -0.22772525
• Log P: -0.057254665
• 摩尔折射率: 106.7675 cm^3
• 极化性: 34.99286 Å^3
• 极化表面积: 92.15 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: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.87
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5