3-(2,5-dimethoxyphenyl)-1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine

• ChemBase编号: 695505
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1nn2c(c1)CN(CC2)C)OC
• InChI: InChI=1S/C20H26N4O3/c1-22-8-9-24-15(13-22)10-18(21-24)20(25)23-7-6-14(12-23)17-11-16(26-2)4-5-19(17)27-3/h4-5,10-11,14H,6-9,12-13H2,1-3H3
• InChIKey: RODAJKFUQIAQCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-1-{5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• 别名: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]carbonyl}-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8763117
• LogD (pH = 7.4): 1.3528508
• Log P: 1.3640532
• 摩尔折射率: 114.9464 cm^3
• 极化性: 39.337746 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.64
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4