2-{[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-8-fluoroquinolin-4-ol

• ChemBase编号: 673263
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1cc(O)c2c(n1)c(F)ccc2)CC
• InChI: InChI=1S/C19H21FN4O2/c1-2-24-17-6-7-23(10-14(17)16(11-25)22-24)9-12-8-18(26)13-4-3-5-15(20)19(13)21-12/h3-5,8,25H,2,6-7,9-11H2,1H3,(H,21,26)
• InChIKey: HBHDXJIBCBSVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-8-fluoroquinolin-4-ol
• IUPAC传统名: 2-{[1-ethyl-3-(hydroxymethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-8-fluoroquinolin-4-ol
• 别名: 2-{[1-ethyl-3-(hydroxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-8-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.965863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.313951
• LogD (pH = 7.4): 1.5421047
• Log P: 1.5473572
• 摩尔折射率: 108.0529 cm^3
• 极化性: 37.745655 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: 1.3
• LOG S: -1.9
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4