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

• ChemBase编号: 771851
• 分子式: C15H15FN6OS
• 平均质量: 346.3826032
• 单一同位素质量: 346.10120835
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCCSc1nnnn1C)C
• InChI: InChI=1S/C15H15FN6OS/c1-9-7-12(11-4-3-10(16)8-13(11)18-9)14(23)17-5-6-24-15-19-20-21-22(15)2/h3-4,7-8H,5-6H2,1-2H3,(H,17,23)
• InChIKey: RJKIPJVRRCIUTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.037483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.711992
• LogD (pH = 7.4): 1.7132415
• Log P: 1.7132574
• 摩尔折射率: 102.7633 cm^3
• 极化性: 34.42133 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.84
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5