1-ethyl-6,7,8-trifluoro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 560760
• 分子式: C18H15F3N4O2
• 平均质量: 376.3325096
• 单一同位素质量: 376.1147104
• SMILES: c1(c(=O)c2c(n(c1)CC)c(c(c(c2)F)F)F)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: CCn1cc(C(=O)N2CCc3c(C2)nc[nH]3)c(=O)c2c1c(F)c(F)c(c2)F
• InChI: InChI=1S/C18H15F3N4O2/c1-2-24-6-10(17(26)9-5-11(19)14(20)15(21)16(9)24)18(27)25-4-3-12-13(7-25)23-8-22-12/h5-6,8H,2-4,7H2,1H3,(H,22,23)
• InChIKey: WRTRKIYYOSDCRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6,7,8-trifluoro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-ethyl-6,7,8-trifluoro-3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}quinolin-4-one
• 别名: 1-ethyl-6,7,8-trifluoro-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68591386
• LogD (pH = 7.4): 1.2004293
• Log P: 1.2170919
• 摩尔折射率: 92.6839 cm^3
• 极化性: 33.26311 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.02
• LOG S: -2.81
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2