methyl 5-[(8-hydroxyquinolin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 366782
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nn2c(c1)CN(Cc1nc3c(O)cccc3cc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C19H20N4O3/c1-26-19(25)16-10-15-12-22(8-3-9-23(15)21-16)11-14-7-6-13-4-2-5-17(24)18(13)20-14/h2,4-7,10,24H,3,8-9,11-12H2,1H3
• InChIKey: JZBYWWGTRRXVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(8-hydroxyquinolin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[(8-hydroxyquinolin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(8-hydroxyquinolin-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.316655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66522443
• LogD (pH = 7.4): 1.8943249
• Log P: 2.0003002
• 摩尔折射率: 107.9239 cm^3
• 极化性: 38.304207 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: 2.35
• LOG S: -2.19
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4