N5-[(2R)-3-methylbutan-2-yl]-N2-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide

• ChemBase编号: 606844
• 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)N[C@@H](C(C)C)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: CC([C@H](NC(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C)C
• InChI: InChI=1S/C19H26N6O2/c1-13(2)14(3)22-19(27)24-8-9-25-16(12-24)10-17(23-25)18(26)21-11-15-6-4-5-7-20-15/h4-7,10,13-14H,8-9,11-12H2,1-3H3,(H,21,26)(H,22,27)/t14-/m1/s1
• InChIKey: IUGUHRFGEZXZJD-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N5-[(2R)-3-methylbutan-2-yl]-N2-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide
• IUPAC传统名: N5-[(2R)-3-methylbutan-2-yl]-N2-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide
• 别名: N~5~-[(1R)-1,2-dimethylpropyl]-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: 13.846633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8993514
• LogD (pH = 7.4): 0.91708976
• Log P: 0.91732115
• 摩尔折射率: 112.9568 cm^3
• 极化性: 38.728363 Å^3
• 极化表面积: 92.15 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: 0.95
• LOG S: -1.41
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5