7-fluoro-2-methyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}quinoline-4-carboxamide

• ChemBase编号: 526564
• 分子式: C20H16FN5O
• 平均质量: 361.3723432
• 单一同位素质量: 361.13388838
• SMILES: c12c(c(C(=O)NCc3ccc(n4ncnc4)cc3)cc(n1)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C20H16FN5O/c1-13-8-18(17-7-4-15(21)9-19(17)25-13)20(27)23-10-14-2-5-16(6-3-14)26-12-22-11-24-26/h2-9,11-12H,10H2,1H3,(H,23,27)
• InChIKey: GYQLESSAPGCCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.060364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.60172
• LogD (pH = 7.4): 2.603044
• Log P: 2.603061
• 摩尔折射率: 100.9107 cm^3
• 极化性: 38.814117 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.22
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4