6-fluoro-4-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 729839
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: c1(n(nc(n1)C(C)C)c1ncccc1)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)c1nc(nn1c1ccccn1)C(C)C)F
• InChI: InChI=1S/C19H18FN5O/c1-11(2)18-23-19(25(24-18)16-5-3-4-8-21-16)14-10-17(26)22-15-7-6-12(20)9-13(14)15/h3-9,11,14H,10H2,1-2H3,(H,22,26)
• InChIKey: JMIXADPJOSZDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.9516945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7808542
• LogD (pH = 7.4): 3.7808933
• Log P: 3.780894
• 摩尔折射率: 98.0154 cm^3
• 极化性: 35.66805 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.31
• LOG S: -3.73
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3