methyl 5-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 556994
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(nn2c(c1)CN(Cc1c(nc3c(c1)ccc(c3)OC)O)CCC2)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCCn2c(C1)cc(n2)C(=O)OC)O
• InChI: InChI=1S/C20H22N4O4/c1-27-16-5-4-13-8-14(19(25)21-17(13)10-16)11-23-6-3-7-24-15(12-23)9-18(22-24)20(26)28-2/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H,21,25)
• InChIKey: YOXSHITVZBOZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(2-hydroxy-7-methoxyquinolin-3-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: 10.677118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3765835
• LogD (pH = 7.4): 2.0085597
• Log P: 2.3556147
• 摩尔折射率: 115.2228 cm^3
• 极化性: 40.8213 Å^3
• 极化表面积: 89.71 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: 7
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.42
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 5