N-(2,4-dimethylphenyl)-2-({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)acetamide

• ChemBase编号: 503717
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(ncc(c1)CNCC(=O)Nc1c(cc(cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CNCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C20H21FN4O/c1-14-6-7-19(15(2)8-14)24-20(26)12-22-10-16-11-23-25(13-16)18-5-3-4-17(21)9-18/h3-9,11,13,22H,10,12H2,1-2H3,(H,24,26)
• InChIKey: CTZUHTHDZGFUFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.958825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.585691
• LogD (pH = 7.4): 3.2598825
• Log P: 3.699243
• 摩尔折射率: 102.3284 cm^3
• 极化性: 38.42271 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 3.22
• LOG S: -4.52
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6