N-[4-fluoro-3-({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 653975
• 分子式: C16H20FN5O3
• 平均质量: 349.3601032
• 单一同位素质量: 349.15501775
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1cc(NC(=O)C)ccc1F)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1cc(ccc1F)NC(=O)C
• InChI: InChI=1S/C16H20FN5O3/c1-10(23)19-11-4-5-12(17)13(8-11)20-16(24)21-14(9-25-3)15-6-7-18-22(15)2/h4-8,14H,9H2,1-3H3,(H,19,23)(H2,20,21,24)
• InChIKey: WJAWKFHEMVXJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-3-({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[4-fluoro-3-({[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-{4-fluoro-3-[({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.32

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.366084
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5665237
• LogD (pH = 7.4): 0.566579
• Log P: 0.5666249
• 摩尔折射率: 103.681 cm^3
• 极化性: 33.546093 Å^3
• 极化表面积: 97.28 Å^2