{5-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]furan-2-yl}methanol

• ChemBase编号: 719275
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(nn2c(c1)CN(C(=O)c1oc(cc1)CO)CC2)C(=O)N1CCCC1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H20N4O4/c22-11-13-3-4-15(25-13)17(24)20-7-8-21-12(10-20)9-14(18-21)16(23)19-5-1-2-6-19/h3-4,9,22H,1-2,5-8,10-11H2
• InChIKey: CBNUKFVJFBHCDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]furan-2-yl}methanol
• IUPAC传统名: {5-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]furan-2-yl}methanol
• 别名: (5-{[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.64032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52541506
• LogD (pH = 7.4): -0.52541447
• Log P: -0.52541417
• 摩尔折射率: 101.4794 cm^3
• 极化性: 33.292664 Å^3
• 极化表面积: 91.81 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: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.06
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 3