N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 331956
• 分子式: C16H13F2N5O2
• 平均质量: 345.3035264
• 单一同位素质量: 345.10373112
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc(c2c(F)cccc2F)on1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C16H13F2N5O2/c17-9-4-2-5-10(18)13(9)16-20-12(23-25-16)7-19-15(24)14-8-3-1-6-11(8)21-22-14/h2,4-5H,1,3,6-7H2,(H,19,24)(H,21,22)
• InChIKey: WIPRIRVHUQGURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.981436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7217593
• LogD (pH = 7.4): 2.7217622
• Log P: 2.7217634
• 摩尔折射率: 96.535 cm^3
• 极化性: 30.999477 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.33
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4