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

• ChemBase编号: 675621
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c12c(CN(C(=O)c3noc(c3)C(C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C19H19FN4O2/c1-12(2)18-7-16(22-26-18)19(25)23-10-14-8-21-24(17(14)11-23)9-13-3-5-15(20)6-4-13/h3-8,12H,9-11H2,1-2H3
• InChIKey: HZIPLXNNIFSDGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-5-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 3-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-5-isopropyl-1,2-oxazole
• 别名: 1-(4-fluorobenzyl)-5-[(5-isopropylisoxazol-3-yl)carbonyl]-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): 2.7993789
• LogD (pH = 7.4): 2.7994266
• Log P: 2.7994273
• 摩尔折射率: 106.9222 cm^3
• 极化性: 35.029205 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: 0.69
• LOG S: -2.37
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4