6-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 479880
• 分子式: C21H21FN6O2
• 平均质量: 408.4288432
• 单一同位素质量: 408.17100216
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)ccc(c2)F)N(Cc1nc(on1)C)C(C)C
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N(C(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C21H21FN6O2/c1-12(2)28(11-20-24-13(3)30-26-20)21(29)17-8-19(14-9-23-27(4)10-14)25-18-6-5-15(22)7-16(17)18/h5-10,12H,11H2,1-4H3
• InChIKey: YAKFZRNUIBHFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-isopropyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: 6-fluoro-N-isopropyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8949282
• LogD (pH = 7.4): 2.8949685
• Log P: 2.894969
• 摩尔折射率: 121.0826 cm^3
• 极化性: 42.792328 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.97
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5