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

• ChemBase编号: 676722
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)c1cnccc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C16H16N4O4/c1-24-16(23)13-8-12-10-19(6-3-7-20(12)18-13)15(22)14(21)11-4-2-5-17-9-11/h2,4-5,8-9H,3,6-7,10H2,1H3
• InChIKey: KUASWWOJWVXBKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.059928615
• LogD (pH = 7.4): 0.06327804
• Log P: 0.06332096
• 摩尔折射率: 95.6576 cm^3
• 极化性: 31.936241 Å^3
• 极化表面积: 94.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.82
• 极化表面积: 94.39 Å^2