6-fluoro-2-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 702894
• 分子式: C13H11FN6O
• 平均质量: 286.2644432
• 单一同位素质量: 286.09783722
• SMILES: n1nc([nH]n1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C13H11FN6O/c1-7-4-10(9-5-8(14)2-3-11(9)16-7)13(21)15-6-12-17-19-20-18-12/h2-5H,6H2,1H3,(H,15,21)(H,17,18,19,20)
• InChIKey: TYTSOINCPJYIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinoline-4-carboxamide
• 别名: 6-fluoro-2-methyl-N-(1H-tetrazol-5-ylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 4.1154747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6687815
• LogD (pH = 7.4): -1.0701718
• Log P: 0.36316356
• 摩尔折射率: 74.9625 cm^3
• 极化性: 27.75601 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: 0.92
• LOG S: -3.31
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3