methyl 5-{[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 788774
• 分子式: C16H16N4O6S
• 平均质量: 392.38644
• 单一同位素质量: 392.07905525
• SMILES: S(=O)(=O)(c1oc(c2oncc2)cc1)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)S(=O)(=O)c1ccc(o1)c1ccno1
• InChI: InChI=1S/C16H16N4O6S/c1-24-16(21)12-9-11-10-19(7-2-8-20(11)18-12)27(22,23)15-4-3-13(25-15)14-5-6-17-26-14/h3-6,9H,2,7-8,10H2,1H3
• InChIKey: RSSVUZPNNIYWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[5-(1,2-oxazol-5-yl)furan-2-ylsulfonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(5-isoxazol-5-yl-2-furyl)sulfonyl]-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): 0.25803417
• LogD (pH = 7.4): 0.25803465
• Log P: 0.25803465
• 摩尔折射率: 104.0524 cm^3
• 极化性: 37.065884 Å^3
• 极化表面积: 120.67 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: 8
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.17
• 极化表面积: 120.67 Å^2
• 可自由旋转的化学键: 4