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

• ChemBase编号: 332271
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: c1(nn2c(c1)CN(c1c(C#N)cccn1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: N#Cc1cccnc1N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H17N7O/c20-11-14-4-3-7-22-18(14)25-8-9-26-16(13-25)10-17(24-26)19(27)23-12-15-5-1-2-6-21-15/h1-7,10H,8-9,12-13H2,(H,23,27)
• InChIKey: GFMLSBQYTQXFQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.901379
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2446687
• LogD (pH = 7.4): 1.2631783
• Log P: 1.2634196
• 摩尔折射率: 111.3259 cm^3
• 极化性: 36.918007 Å^3
• 极化表面积: 99.73 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: -0.64
• LOG S: -1.55
• 极化表面积: 99.73 Å^2
• 可自由旋转的化学键: 4