4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 362830
• 分子式: C19H17F3N4O
• 平均质量: 374.3596896
• 单一同位素质量: 374.13544584
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(C(F)(F)F)c2ncccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C19H17F3N4O/c1-12-11-13(2)26(25-12)15-8-6-14(7-9-15)18(27)24-17(19(20,21)22)16-5-3-4-10-23-16/h3-11,17H,1-2H3,(H,24,27)
• InChIKey: ZENSUCIQLYGUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.33681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2101057
• LogD (pH = 7.4): 3.2150917
• Log P: 3.2196374
• 摩尔折射率: 95.2649 cm^3
• 极化性: 35.34167 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.65
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5