5-(5-methylpyridine-3-carbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 643126
• 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)c1cc(cnc1)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H20N6O2/c1-14-8-15(11-21-10-14)20(28)25-6-7-26-17(13-25)9-18(24-26)19(27)23-12-16-4-2-3-5-22-16/h2-5,8-11H,6-7,12-13H2,1H3,(H,23,27)
• InChIKey: HKHRMBJNIKTYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methylpyridine-3-carbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(5-methylpyridine-3-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(5-methylpyridin-3-yl)carbonyl]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.901217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48348445
• LogD (pH = 7.4): 0.5158144
• Log P: 0.5162358
• 摩尔折射率: 114.7752 cm^3
• 极化性: 38.631775 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: 0.28
• LOG S: -2.2
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4