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

• ChemBase编号: 845864
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: n12c(nnc1CCCNC(=O)c1c3c(nc(c1)C)cc(cc3)F)cccc2
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCCCc1nnc2n1cccc2)C
• InChI: InChI=1S/C20H18FN5O/c1-13-11-16(15-8-7-14(21)12-17(15)23-13)20(27)22-9-4-6-19-25-24-18-5-2-3-10-26(18)19/h2-3,5,7-8,10-12H,4,6,9H2,1H3,(H,22,27)
• InChIKey: BNXNLENWKYALEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.048838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6269642
• LogD (pH = 7.4): 1.6284356
• Log P: 1.6284544
• 摩尔折射率: 102.2509 cm^3
• 极化性: 38.390327 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: 2.84
• LOG S: -5.38
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5