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

• ChemBase编号: 332549
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(nn2c(c1)CN(C(=O)CCc1cnccc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C17H20N4O3/c1-24-17(23)15-10-14-12-20(8-3-9-21(14)19-15)16(22)6-5-13-4-2-7-18-11-13/h2,4,7,10-11H,3,5-6,8-9,12H2,1H3
• InChIKey: UOBQLNNWKXUWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(pyridin-3-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(pyridin-3-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(3-pyridin-3-ylpropanoyl)-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): 0.53648436
• LogD (pH = 7.4): 0.62707406
• Log P: 0.6283963
• 摩尔折射率: 99.3685 cm^3
• 极化性: 33.668365 Å^3
• 极化表面积: 77.32 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: 5
• 质子供体: 0
• Log P: -0.37
• LOG S: -1.29
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5