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

• ChemBase编号: 634756
• 分子式: C14H13FN4O
• 平均质量: 272.2776232
• 单一同位素质量: 272.10733928
• SMILES: n1c([nH]nc1C1CC1)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)c1[nH]nc(n1)C1CC1)F
• InChI: InChI=1S/C14H13FN4O/c15-8-3-4-11-9(5-8)10(6-12(20)16-11)14-17-13(18-19-14)7-1-2-7/h3-5,7,10H,1-2,6H2,(H,16,20)(H,17,18,19)
• InChIKey: NGNQCEDEKYBODZ-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-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-6-fluoro-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-6-fluoro-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.285598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.22994
• LogD (pH = 7.4): 2.1791434
• Log P: 2.2306888
• 摩尔折射率: 73.3823 cm^3
• 极化性: 26.283356 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: 0.59
• LOG S: -1.69
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2