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

• ChemBase编号: 779554
• 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)cccc3)OC)CCC2)C(=O)O
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C19H20N4O3/c1-26-18-14(9-13-5-2-3-6-16(13)20-18)11-22-7-4-8-23-15(12-22)10-17(21-23)19(24)25/h2-3,5-6,9-10H,4,7-8,11-12H2,1H3,(H,24,25)
• InChIKey: BYBPEFDKZSEXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methoxyquinolin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-[(2-methoxyquinolin-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(2-methoxyquinolin-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 2.91
• LOG S: -4.25
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 108.4728 cm^3
• 极化性: 38.118652 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
• Acid pKa: 2.9163897
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19005321
• LogD (pH = 7.4): -0.64533234
• Log P: -0.18151167