8-fluoro-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]quinoline-2-carboxamide

• ChemBase编号: 541322
• 分子式: C14H12FN5O
• 平均质量: 285.2763832
• 单一同位素质量: 285.10258825
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCn1nncc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCn1nncc1
• InChI: InChI=1S/C14H12FN5O/c15-11-3-1-2-10-4-5-12(18-13(10)11)14(21)16-6-8-20-9-7-17-19-20/h1-5,7,9H,6,8H2,(H,16,21)
• InChIKey: LZRYPIIYUPYIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[2-(1,2,3-triazol-1-yl)ethyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.004309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5824666
• LogD (pH = 7.4): 1.5824741
• Log P: 1.5824742
• 摩尔折射率: 85.1482 cm^3
• 极化性: 28.672832 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.72
• LOG S: -2.75
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4