7-fluoro-3-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 795626
• 分子式: C17H14FN5O
• 平均质量: 323.3243632
• 单一同位素质量: 323.11823831
• SMILES: c1(c2n(Cc3c(=O)[nH]c4c(c3)ccc(c4)F)ccn2)c(nc[nH]1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)Cn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C17H14FN5O/c1-10-15(21-9-20-10)16-19-4-5-23(16)8-12-6-11-2-3-13(18)7-14(11)22-17(12)24/h2-7,9H,8H2,1H3,(H,20,21)(H,22,24)
• InChIKey: GFHYAGUUIHFKFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-fluoro-3-[(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.130239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8514797
• LogD (pH = 7.4): 1.395741
• Log P: 1.409324
• 摩尔折射率: 99.801 cm^3
• 极化性: 32.914097 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.58
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 3