2-(1-tert-butyl-1H-pyrazol-4-yl)-7-fluoro-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 784820
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(cn(nc1)C(C)(C)C)c1nc2c(c(C(=O)N(C)C)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C19H21FN4O/c1-19(2,3)24-11-12(10-21-24)16-9-15(18(25)23(4)5)14-7-6-13(20)8-17(14)22-16/h6-11H,1-5H3
• InChIKey: XGWAODVETMYSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-7-fluoro-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-(1-tert-butylpyrazol-4-yl)-7-fluoro-N,N-dimethylquinoline-4-carboxamide
• 别名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-7-fluoro-N,N-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0864496
• LogD (pH = 7.4): 3.0864897
• Log P: 3.0864902
• 摩尔折射率: 106.5407 cm^3
• 极化性: 38.163895 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3