N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2-ethyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 678173
• 分子式: C19H21F2N5O
• 平均质量: 373.3997464
• 单一同位素质量: 373.17141676
• SMILES: n1(c(c(cn1)C(NC(=O)Cn1c(ncc1)CC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCc1nccn1CC(=O)NC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C19H21F2N5O/c1-4-18-22-7-8-25(18)11-19(27)24-12(2)15-10-23-26(13(15)3)17-6-5-14(20)9-16(17)21/h5-10,12H,4,11H2,1-3H3,(H,24,27)
• InChIKey: UWEQFLCTAAEZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2-ethyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-(2-ethylimidazol-1-yl)acetamide
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2-ethyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.564011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5260555
• LogD (pH = 7.4): 2.3333194
• Log P: 2.508601
• 摩尔折射率: 98.7562 cm^3
• 极化性: 37.128372 Å^3
• 极化表面积: 64.74 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: 2.36
• LOG S: -3.94
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6