methyl 5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 565427
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nn2c(c1)CN(Cc1c(nc3c(c1)ccc(c3)C)O)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1cc2ccc(cc2nc1O)C
• InChI: InChI=1S/C19H20N4O3/c1-12-3-4-13-8-14(18(24)20-16(13)7-12)10-22-5-6-23-15(11-22)9-17(21-23)19(25)26-2/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,20,24)
• InChIKey: MKVPWLHSOWEWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.696759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.042595
• LogD (pH = 7.4): 2.927787
• Log P: 2.9667475
• 摩尔折射率: 108.9354 cm^3
• 极化性: 38.22158 Å^3
• 极化表面积: 80.48 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: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.33
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4