8-fluoro-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}quinoline-2-carboxamide

• ChemBase编号: 571101
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCc1n(cnn1)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C21H18FN5O/c22-17-8-4-7-16-9-10-18(25-20(16)17)21(28)23-13-19-26-24-14-27(19)12-11-15-5-2-1-3-6-15/h1-10,14H,11-13H2,(H,23,28)
• InChIKey: NMYJSOUJUFBHRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-quinolinecarboxamide

理论计算性质

JChem

• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.832856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6891794
• LogD (pH = 7.4): 2.6892958
• Log P: 2.6892974
• 摩尔折射率: 105.1737 cm^3
• 极化性: 39.925503 Å^3

Provided by Chembridge

• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.29