4-{5-[(2,5-dimethoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}morpholine

• ChemBase编号: 656074
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(nn2c(c1)CN(Cc1c(ccc(c1)OC)OC)CC2)C(=O)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1CN1CCn2c(C1)cc(n2)C(=O)N1CCOCC1)OC
• InChI: InChI=1S/C20H26N4O4/c1-26-17-3-4-19(27-2)15(11-17)13-22-5-6-24-16(14-22)12-18(21-24)20(25)23-7-9-28-10-8-23/h3-4,11-12H,5-10,13-14H2,1-2H3
• InChIKey: CKUWCLKVDBEBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2,5-dimethoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}morpholine
• IUPAC传统名: 4-{5-[(2,5-dimethoxyphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}morpholine
• 别名: 5-(2,5-dimethoxybenzyl)-2-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.82342356
• LogD (pH = 7.4): 0.96334153
• Log P: 0.9654517
• 摩尔折射率: 116.5259 cm^3
• 极化性: 40.05163 Å^3
• 极化表面积: 69.06 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: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.01
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 5