7-fluoro-2-methyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]quinoline-4-carboxamide

• ChemBase编号: 738165
• 分子式: C18H13FN6O
• 平均质量: 348.3338232
• 单一同位素质量: 348.11348729
• SMILES: c1(nnn[nH]1)c1c(NC(=O)c2c3c(nc(c2)C)cc(cc3)F)cccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)Nc1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C18H13FN6O/c1-10-8-14(12-7-6-11(19)9-16(12)20-10)18(26)21-15-5-3-2-4-13(15)17-22-24-25-23-17/h2-9H,1H3,(H,21,26)(H,22,23,24,25)
• InChIKey: ODDIWENLRBSMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[2-(1H-tetrazol-5-yl)phenyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 4.160807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6043258
• LogD (pH = 7.4): 1.1755345
• Log P: 2.7774174
• 摩尔折射率: 107.6829 cm^3
• 极化性: 36.310493 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.28
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3