N-[(1-ethyl-1H-indazol-3-yl)methyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 407748
• 分子式: C20H17FN4O
• 平均质量: 348.3735832
• 单一同位素质量: 348.1386394
• SMILES: n1n(c2c(c1CNC(=O)c1nc3c(F)cccc3cc1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H17FN4O/c1-2-25-18-9-4-3-7-14(18)17(24-25)12-22-20(26)16-11-10-13-6-5-8-15(21)19(13)23-16/h3-11H,2,12H2,1H3,(H,22,26)
• InChIKey: CBOJGPIQMRXRSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.800234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.343256
• LogD (pH = 7.4): 3.3432598
• Log P: 3.34326
• 摩尔折射率: 107.8689 cm^3
• 极化性: 38.789497 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.9
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4