1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea

• ChemBase编号: 563725
• 分子式: C16H17FN6O2
• 平均质量: 344.3435832
• 单一同位素质量: 344.13970203
• SMILES: n12c(nnc1CCC2)CNC(=O)Nc1c2NC(=O)CCc2cc(c1)F
• Canonical SMILES: O=C(Nc1cc(F)cc2c1NC(=O)CC2)NCc1nnc2n1CCC2
• InChI: InChI=1S/C16H17FN6O2/c17-10-6-9-3-4-14(24)20-15(9)11(7-10)19-16(25)18-8-13-22-21-12-2-1-5-23(12)13/h6-7H,1-5,8H2,(H,20,24)(H2,18,19,25)
• InChIKey: IVMMSNFRGQXUEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• IUPAC传统名: 1-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.945941
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.07924955
• LogD (pH = 7.4): 0.07960689
• Log P: 0.079623334
• 摩尔折射率: 92.182 cm^3
• 极化性: 32.317333 Å^3
• 极化表面积: 100.94 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: 4
• 质子供体: 3
• Log P: 0.84
• LOG S: -2.43
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 3