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

• ChemBase编号: 440953
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nn2c(c1)CN(Cc1c(c(OC)ccc1)OC)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N4O3/c1-26-18-7-5-6-15(19(18)27-2)13-22-10-11-24-16(14-22)12-17(21-24)20(25)23-8-3-4-9-23/h5-7,12H,3-4,8-11,13-14H2,1-2H3
• InChIKey: JBBMQNBHHWTPOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2,3-dimethoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• IUPAC传统名: 1-{5-[(2,3-dimethoxyphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• 别名: 5-(2,3-dimethoxybenzyl)-2-(pyrrolidin-1-ylcarbonyl)-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): 1.4380062
• LogD (pH = 7.4): 1.5874687
• Log P: 1.5897496
• 摩尔折射率: 114.9924 cm^3
• 极化性: 39.33874 Å^3
• 极化表面积: 59.83 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: 0
• Log P: 1.29
• LOG S: -3.0
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5