5-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 849960
• 分子式: C15H14N6O2
• 平均质量: 310.31066
• 单一同位素质量: 310.11782372
• SMILES: c1(nc(on1)CN1Cc2n(nc(c2)C#N)CCC1)c1occc1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C15H14N6O2/c16-8-11-7-12-9-20(4-2-5-21(12)18-11)10-14-17-15(19-23-14)13-3-1-6-22-13/h1,3,6-7H,2,4-5,9-10H2
• InChIKey: GWNPJMWUFRNJGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.078686
• LogD (pH = 7.4): 1.3817631
• Log P: 1.3873901
• 摩尔折射率: 103.9853 cm^3
• 极化性: 30.815176 Å^3
• 极化表面积: 96.91 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: 7
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.43
• 极化表面积: 96.91 Å^2
• 可自由旋转的化学键: 3