2-{[(4-cyanopyridin-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 791200
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12n(nc(c1)CNc1nccc(C#N)c1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: N#Cc1ccnc(c1)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C16H19N7O/c1-21(2)16(24)22-5-6-23-14(11-22)8-13(20-23)10-19-15-7-12(9-17)3-4-18-15/h3-4,7-8H,5-6,10-11H2,1-2H3,(H,18,19)
• InChIKey: OBDDNEFHMYICOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.029934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05700247
• LogD (pH = 7.4): -0.056719426
• Log P: -0.056715816
• 摩尔折射率: 102.3163 cm^3
• 极化性: 33.33769 Å^3
• 极化表面积: 90.08 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.23
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 3