N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 593985
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: N1(C(=O)CC(C1)NC(=O)Cn1nccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(Cn1cccn1)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2/c18-17(19,20)14-5-2-1-4-12(14)9-23-10-13(8-16(23)26)22-15(25)11-24-7-3-6-21-24/h1-7,13H,8-11H2,(H,22,25)
• InChIKey: ATHZZKKLFSAORT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2-(pyrazol-1-yl)acetamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.426322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1416795
• LogD (pH = 7.4): 1.1417869
• Log P: 1.1417919
• 摩尔折射率: 98.452 cm^3
• 极化性: 32.50587 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.18
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5