3-[5-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 394397
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c12n(nc(c1)CCC(=O)NC(C)C)CCN(C(=O)c1cc(=O)n(cc1)CC)C2
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)NC(C)C
• InChI: InChI=1S/C20H27N5O3/c1-4-23-8-7-15(11-19(23)27)20(28)24-9-10-25-17(13-24)12-16(22-25)5-6-18(26)21-14(2)3/h7-8,11-12,14H,4-6,9-10,13H2,1-3H3,(H,21,26)
• InChIKey: DCMVYLAUAWKPRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-[5-(1-ethyl-2-oxopyridine-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-isopropylpropanamide
• 别名: 3-{5-[(1-ethyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}-N-isopropylpropanamide

理论计算性质

JChem

• Log P: -0.28003198
• 摩尔折射率: 118.101 cm^3
• 极化性: 40.157482 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.356722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2800804
• LogD (pH = 7.4): -0.2800326

Provided by Chembridge

• Log P: -1.31
• LOG S: -2.2
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1