N-(5-fluoro-2-methylphenyl)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)acetamide

• ChemBase编号: 734541
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCC(=O)Nc1cc(ccc1C)F
• Canonical SMILES: O=C(Nc1cc(F)ccc1C)CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C19H18F2N4O/c1-12-2-5-16(21)8-17(12)24-18(26)11-22-9-14-10-23-25-19(14)13-3-6-15(20)7-4-13/h2-8,10,22H,9,11H2,1H3,(H,23,25)(H,24,26)
• InChIKey: PNSZSAXKPUUCPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)acetamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)acetamide
• 别名: N-(5-fluoro-2-methylphenyl)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 13.079485
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0853193
• LogD (pH = 7.4): 2.8197212
• Log P: 3.5799649
• 摩尔折射率: 97.5935 cm^3
• 极化性: 36.996483 Å^3
• 极化表面积: 69.81 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: 2.81
• LOG S: -4.2
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6