6-(propan-2-yl)-3-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 606613
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(=O)[nH]c(cc1)C(C)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H25N5O3/c1-13(2)16-6-5-15(18(26)21-16)19(27)24-9-10-25-14(12-24)11-17(22-25)20(28)23-7-3-4-8-23/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,21,26)
• InChIKey: UEAQEYLLEYZVNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yl)-3-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-3-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1H-pyridin-2-one
• 别名: 6-isopropyl-3-{[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.693583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32452852
• LogD (pH = 7.4): 0.32433635
• Log P: 0.324532
• 摩尔折射率: 118.0152 cm^3
• 极化性: 39.239723 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.26
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 3