N5,N5-diethyl-N2-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide

• ChemBase编号: 738943
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)N(CC)CC)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: CCN(C(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)CC
• InChI: InChI=1S/C18H24N6O2/c1-3-22(4-2)18(26)23-9-10-24-15(13-23)11-16(21-24)17(25)20-12-14-7-5-6-8-19-14/h5-8,11H,3-4,9-10,12-13H2,1-2H3,(H,20,25)
• InChIKey: PTZJUUBGAWZRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5,N5-diethyl-N2-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide
• IUPAC传统名: N5,N5-diethyl-N2-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide
• 别名: N~5~,N~5~-diethyl-N~2~-(pyridin-2-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2,5(4H)-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.901113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17576525
• LogD (pH = 7.4): 0.19350354
• Log P: 0.19373493
• 摩尔折射率: 109.1877 cm^3
• 极化性: 36.89351 Å^3
• 极化表面积: 83.36 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: 1
• Log P: 0.9
• LOG S: -1.27
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5