5-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 820650
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: c1(nn2c(c1)CN(C(=O)C1ON=C(C1)C(C)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C20H24N6O3/c1-13(2)16-10-18(29-24-16)20(28)25-7-8-26-15(12-25)9-17(23-26)19(27)22-11-14-5-3-4-6-21-14/h3-6,9,13,18H,7-8,10-12H2,1-2H3,(H,22,27)
• InChIKey: NEAACASUHAQJBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.88497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9347198
• LogD (pH = 7.4): 0.9549191
• Log P: 0.95518196
• 摩尔折射率: 116.2471 cm^3
• 极化性: 40.15801 Å^3
• 极化表面积: 101.71 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: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.87
• 极化表面积: 101.71 Å^2
• 可自由旋转的化学键: 5