4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-6-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 595750
• 分子式: C14H11FN4O
• 平均质量: 270.2617432
• 单一同位素质量: 270.09168921
• SMILES: n1c(c2c3c([nH]c(=O)c2)ccc(c3)F)[nH]nc1C1CC1
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H11FN4O/c15-8-3-4-11-9(5-8)10(6-12(20)16-11)14-17-13(18-19-14)7-1-2-7/h3-7H,1-2H2,(H,16,20)(H,17,18,19)
• InChIKey: INJQXVAGQLJMHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-6-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-6-fluoro-1H-quinolin-2-one
• 别名: 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-6-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 7.215571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7006166
• LogD (pH = 7.4): 2.323986
• Log P: 2.7086647
• 摩尔折射率: 83.4106 cm^3
• 极化性: 26.09974 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.35
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 2