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

• ChemBase编号: 439575
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(C(=O)N2Cc3c(C2)cnn3Cc2ccc(F)cc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H19FN4O2/c1-3-17-22-12(2)18(26-17)19(25)23-10-14-8-21-24(16(14)11-23)9-13-4-6-15(20)7-5-13/h4-8H,3,9-11H2,1-2H3
• InChIKey: FRBPCLUMQWXTSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-4-methyl-1,3-oxazole
• IUPAC传统名: 2-ethyl-5-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-4-methyl-1,3-oxazole
• 别名: 5-[(2-ethyl-4-methyl-1,3-oxazol-5-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): 1.778789
• LogD (pH = 7.4): 1.7788376
• Log P: 1.7788382
• 摩尔折射率: 105.9529 cm^3
• 极化性: 34.953075 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: 0.07
• LOG S: -3.15
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4