6-cyano-N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 613123
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(C#N)cc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H19N7O2/c1-22(2)17(26)23-5-6-24-15(11-23)7-14(21-24)10-20-16(25)12-3-4-13(8-18)19-9-12/h3-4,7,9H,5-6,10-11H2,1-2H3,(H,20,25)
• InChIKey: OMFIYTMNSDAYOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyridine-3-carboxamide
• 别名: 2-({[(6-cyanopyridin-3-yl)carbonyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.419375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6638129
• LogD (pH = 7.4): -0.6637855
• Log P: -0.6637848
• 摩尔折射率: 105.4121 cm^3
• 极化性: 35.079113 Å^3
• 极化表面积: 107.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -3.01
• 极化表面积: 107.15 Å^2
• 可自由旋转的化学键: 3