5-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-1,2-oxazole

• ChemBase编号: 553460
• 分子式: C16H13FN4O2
• 平均质量: 312.2984232
• 单一同位素质量: 312.1022539
• SMILES: c12c(CN(C(=O)c3oncc3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: O=C(c1ccno1)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C16H13FN4O2/c17-13-3-1-11(2-4-13)8-21-14-10-20(9-12(14)7-18-21)16(22)15-5-6-19-23-15/h1-7H,8-10H2
• InChIKey: RBHVUQJAGJYURA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-1,2-oxazole
• IUPAC传统名: 5-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-1,2-oxazole
• 别名: 1-(4-fluorobenzyl)-5-(isoxazol-5-ylcarbonyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.246473
• LogD (pH = 7.4): 1.2465208
• Log P: 1.2465215
• 摩尔折射率: 93.0264 cm^3
• 极化性: 29.621265 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.06
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3