5-(1,2-oxazol-5-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-2-sulfonamide

• ChemBase编号: 656197
• 分子式: C15H17N5O4S
• 平均质量: 363.39158
• 单一同位素质量: 363.10012505
• SMILES: S(=O)(=O)(c1oc(c2oncc2)cc1)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=S(=O)(c1ccc(o1)c1ccno1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H17N5O4S/c21-25(22,15-3-2-13(23-15)14-4-6-17-24-14)18-9-11-8-12-10-16-5-1-7-20(12)19-11/h2-4,6,8,16,18H,1,5,7,9-10H2
• InChIKey: FYLDHPIZYSBRTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,2-oxazol-5-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-2-sulfonamide
• IUPAC传统名: 5-(1,2-oxazol-5-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-2-sulfonamide
• 别名: 5-isoxazol-5-yl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)furan-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.826872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.304496
• LogD (pH = 7.4): -1.720588
• Log P: -1.3927715
• 摩尔折射率: 100.2282 cm^3
• 极化性: 35.831135 Å^3
• 极化表面积: 115.19 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: 7
• 质子供体: 2
• Log P: -1.06
• LOG S: 0.06
• 极化表面积: 115.19 Å^2
• 可自由旋转的化学键: 4