7-fluoro-2-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinoline-4-carboxamide

• ChemBase编号: 745315
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1nnc2n1CCCC2)C
• InChI: InChI=1S/C18H18FN5O/c1-11-8-14(13-6-5-12(19)9-15(13)21-11)18(25)20-10-17-23-22-16-4-2-3-7-24(16)17/h5-6,8-9H,2-4,7,10H2,1H3,(H,20,25)
• InChIKey: HKJALWRFLXOIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.884745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2147088
• LogD (pH = 7.4): 1.2162989
• Log P: 1.2163192
• 摩尔折射率: 92.7066 cm^3
• 极化性: 35.05753 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.04
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3