7-fluoro-4-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 494576
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)cc(cc3)F)Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C1CC(=O)Nc2c1ccc(c2)F
• InChI: InChI=1S/C17H17FN4O3/c18-11-1-2-12-13(6-16(24)20-14(12)5-11)17(25)21-8-10-7-19-22(3-4-23)15(10)9-21/h1-2,5,7,13,23H,3-4,6,8-9H2,(H,20,24)
• InChIKey: BCIVNRNYASNMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-fluoro-4-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-fluoro-4-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.250372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34411663
• LogD (pH = 7.4): -0.34406683
• Log P: -0.3440656
• 摩尔折射率: 100.4982 cm^3
• 极化性: 32.729645 Å^3
• 极化表面积: 87.46 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: 2
• Log P: -0.29
• LOG S: -2.77
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3