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

• ChemBase编号: 613897
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(nn2c(c1)CN(C(=O)c1[nH]c(=O)ccc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1cccc(=O)[nH]1)N1CCCC1
• InChI: InChI=1S/C17H19N5O3/c23-15-5-3-4-13(18-15)16(24)21-8-9-22-12(11-21)10-14(19-22)17(25)20-6-1-2-7-20/h3-5,10H,1-2,6-9,11H2,(H,18,23)
• InChIKey: MWDYJCMVOJBHHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[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-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1H-pyridin-2-one
• 别名: 6-{[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: 9.566908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72468686
• LogD (pH = 7.4): -0.7272627
• Log P: -0.7246525
• 摩尔折射率: 104.4315 cm^3
• 极化性: 33.7464 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.48
• LOG S: -1.74
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 2