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

• ChemBase编号: 599879
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3c(nc(c1)C)ccc(c3)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H22N4O3/c1-13-5-6-18-16(9-13)17(10-14(2)22-18)20(26)24-7-4-8-25-15(12-24)11-19(23-25)21(27)28-3/h5-6,9-11H,4,7-8,12H2,1-3H3
• InChIKey: QTFCHRVPZHMTQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.218773
• LogD (pH = 7.4): 2.2237175
• Log P: 2.2237809
• 摩尔折射率: 116.427 cm^3
• 极化性: 40.77574 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.31
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 3