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

• ChemBase编号: 500008
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nn2c(c1)CN(C(=O)c1ccc(cc1)O)CC2)C(=O)N1CCCC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H20N4O3/c23-15-5-3-13(4-6-15)17(24)21-9-10-22-14(12-21)11-16(19-22)18(25)20-7-1-2-8-20/h3-6,11,23H,1-2,7-10,12H2
• InChIKey: YPRLHMMCWNUPBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.4560585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95764434
• LogD (pH = 7.4): 0.92178285
• Log P: 0.9581225
• 摩尔折射率: 104.376 cm^3
• 极化性: 34.48751 Å^3
• 极化表面积: 78.67 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: -1.94
• LOG S: -0.76
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2