N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2-methoxyphenyl)acetamide

• ChemBase编号: 499894
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1c(OC)cccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: COc1ccccc1CC(=O)NC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C21H22FN3O2/c1-14(24-21(26)11-16-7-4-5-10-20(16)27-3)19-13-23-25(15(19)2)18-9-6-8-17(22)12-18/h4-10,12-14H,11H2,1-3H3,(H,24,26)
• InChIKey: NGQLSASYJJTLIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.601252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4390922
• LogD (pH = 7.4): 3.439185
• Log P: 3.439186
• 摩尔折射率: 103.3069 cm^3
• 极化性: 39.500195 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 3.03
• LOG S: -4.47
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6