6-fluoro-2-{[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]methyl}quinolin-4-ol

• ChemBase编号: 403002
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H17FN4O2/c18-12-1-2-15-14(5-12)17(24)6-13(20-15)9-21-8-11-7-19-22(3-4-23)16(11)10-21/h1-2,5-7,23H,3-4,8-10H2,(H,20,24)
• InChIKey: KCBULEGOFVRGMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.940246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.085449
• LogD (pH = 7.4): 1.1245651
• Log P: 1.1263653
• 摩尔折射率: 98.4375 cm^3
• 极化性: 34.143017 Å^3
• 极化表面积: 74.41 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: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.01
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4