3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)urea

• ChemBase编号: 818366
• 分子式: C19H23FN6O2
• 平均质量: 386.4233232
• 单一同位素质量: 386.18665223
• SMILES: n1(c(nnc1)CNC(=O)Nc1c2NC(=O)CCc2cc(c1)F)C1CCCCC1
• Canonical SMILES: O=C(Nc1cc(F)cc2c1NC(=O)CC2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H23FN6O2/c20-13-8-12-6-7-17(27)24-18(12)15(9-13)23-19(28)21-10-16-25-22-11-26(16)14-4-2-1-3-5-14/h8-9,11,14H,1-7,10H2,(H,24,27)(H2,21,23,28)
• InChIKey: LKVMKDXFYBTAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)urea
• IUPAC传统名: 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)urea
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-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): 1.5287143
• LogD (pH = 7.4): 1.528813
• Log P: 1.5288261
• 摩尔折射率: 105.8602 cm^3
• 极化性: 37.86408 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.78
• LOG S: -4.39
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 4