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

• ChemBase编号: 391713
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(nn2c(c1)CN(Cc1c(=O)c3c(oc1)cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C19H19N3O4/c1-25-19(24)16-9-14-11-21(7-4-8-22(14)20-16)10-13-12-26-17-6-3-2-5-15(17)18(13)23/h2-3,5-6,9,12H,4,7-8,10-11H2,1H3
• InChIKey: QZLDROCLCOZUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-oxo-4H-chromen-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-oxochromen-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(4-oxo-4H-chromen-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.226843
• LogD (pH = 7.4): 1.6343962
• Log P: 1.6431028
• 摩尔折射率: 107.0899 cm^3
• 极化性: 36.395103 Å^3
• 极化表面积: 73.66 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: 0
• Log P: 1.66
• LOG S: -2.18
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4