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

• ChemBase编号: 774432
• 分子式: C22H22FN5O2
• 平均质量: 407.4407832
• 单一同位素质量: 407.17575319
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N(Cc3onc(c3)C)C)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(Cc1onc(c1)C)C)c1cnn(c1)C(C)C
• InChI: InChI=1S/C22H22FN5O2/c1-13(2)28-11-15(10-24-28)20-9-19(18-6-5-16(23)8-21(18)25-20)22(29)27(4)12-17-7-14(3)26-30-17/h5-11,13H,12H2,1-4H3
• InChIKey: YJWYEDWQGDGTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-(1-isopropylpyrazol-4-yl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]quinoline-4-carboxamide
• 别名: 7-fluoro-2-(1-isopropyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9462569
• LogD (pH = 7.4): 2.946303
• Log P: 2.9463034
• 摩尔折射率: 122.4261 cm^3
• 极化性: 43.654015 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.5
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5