N-[5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}amino)-2-fluorophenyl]-2-methylpropanamide

• ChemBase编号: 673670
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc(NC(=O)C(C)C)c(cc1)F)C
• Canonical SMILES: CC(C(=O)Nc1cc(ccc1F)NC(=O)N(CCc1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C19H26FN5O2/c1-11(2)18(26)22-17-10-14(6-7-16(17)20)21-19(27)25(5)9-8-15-12(3)23-24-13(15)4/h6-7,10-11H,8-9H2,1-5H3,(H,21,27)(H,22,26)(H,23,24)
• InChIKey: AWRFARIOVAQXBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}amino)-2-fluorophenyl]-2-methylpropanamide
• IUPAC传统名: N-[5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}amino)-2-fluorophenyl]-2-methylpropanamide
• 别名: N-[5-({[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]carbonyl}amino)-2-fluorophenyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.745518
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.593554
• LogD (pH = 7.4): 2.5968854
• Log P: 2.596947
• 摩尔折射率: 106.4681 cm^3
• 极化性: 38.222176 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.4
• LOG S: -3.99
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6