8-fluoro-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)quinoline-2-carboxamide

• ChemBase编号: 481246
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: n12c(nnc1CCCNC(=O)c1nc3c(F)cccc3cc1)cccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C19H16FN5O/c20-14-6-3-5-13-9-10-15(22-18(13)14)19(26)21-11-4-8-17-24-23-16-7-1-2-12-25(16)17/h1-3,5-7,9-10,12H,4,8,11H2,(H,21,26)
• InChIKey: GOQONFQHETVLMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)quinoline-2-carboxamide
• 别名: 8-fluoro-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.026816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.882714
• LogD (pH = 7.4): 1.8829317
• Log P: 1.8829346
• 摩尔折射率: 97.2874 cm^3
• 极化性: 36.637123 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.66
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5