N2-[2-(dimethylamino)ethyl]-N5-(3-methylphenyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide

• ChemBase编号: 560943
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nn2c(c1)CN(C(=O)Nc1cc(ccc1)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1cc2n(n1)CCN(C2)C(=O)Nc1cccc(c1)C)C
• InChI: InChI=1S/C19H26N6O2/c1-14-5-4-6-15(11-14)21-19(27)24-9-10-25-16(13-24)12-17(22-25)18(26)20-7-8-23(2)3/h4-6,11-12H,7-10,13H2,1-3H3,(H,20,26)(H,21,27)
• InChIKey: DGHAYEOPHRMULJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-(dimethylamino)ethyl]-N5-(3-methylphenyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide
• IUPAC传统名: N2-[2-(dimethylamino)ethyl]-N5-(3-methylphenyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide
• 别名: N~2~-[2-(dimethylamino)ethyl]-N~5~-(3-methylphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2,5(4H)-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.294605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6699461
• LogD (pH = 7.4): 0.078637265
• Log P: 1.2178048
• 摩尔折射率: 117.479 cm^3
• 极化性: 39.21347 Å^3
• 极化表面积: 82.5 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: 2
• Log P: 0.84
• LOG S: -2.62
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5