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

• ChemBase编号: 388964
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c12c(CN(C(=O)c3ncoc3CC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCc1ocnc1C(=O)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O2/c1-2-16-17(20-11-25-16)18(24)22-9-13-7-21-23(15(13)10-22)8-12-3-5-14(19)6-4-12/h3-7,11H,2,8-10H2,1H3
• InChIKey: HQBGXLODLYGFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-1,3-oxazole
• IUPAC传统名: 5-ethyl-4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-1,3-oxazole
• 别名: 5-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-1-(4-fluorobenzyl)-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): 2.011752
• LogD (pH = 7.4): 2.0117998
• Log P: 2.0118003
• 摩尔折射率: 101.718 cm^3
• 极化性: 33.197727 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.01
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4