2-ethoxy-4-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}phenol

• ChemBase编号: 746782
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nn2c(c1)CN(Cc1cc(c(cc1)O)OCC)CC2)C(=O)N1CCCC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N4O3/c1-2-27-19-11-15(5-6-18(19)25)13-22-9-10-24-16(14-22)12-17(21-24)20(26)23-7-3-4-8-23/h5-6,11-12,25H,2-4,7-10,13-14H2,1H3
• InChIKey: OLWQVGVXXWUSSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.915827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6045796
• LogD (pH = 7.4): 1.79624
• Log P: 1.8006635
• 摩尔折射率: 115.2587 cm^3
• 极化性: 39.267895 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.04
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5