2-[(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)amino]pyridine-3-carbonitrile

• ChemBase编号: 357262
• 分子式: C18H15F3N4O
• 平均质量: 360.3331096
• 单一同位素质量: 360.11979578
• SMILES: N1(C(=O)CC(Nc2c(C#N)cccn2)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: N#Cc1cccnc1NC1CN(C(=O)C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O/c19-18(20,21)15-6-2-1-4-13(15)10-25-11-14(8-16(25)26)24-17-12(9-22)5-3-7-23-17/h1-7,14H,8,10-11H2,(H,23,24)
• InChIKey: TUQCOVSQVVJXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)amino]pyridine-3-carbonitrile
• IUPAC传统名: 2-[(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)amino]pyridine-3-carbonitrile
• 别名: 2-({5-oxo-1-[2-(trifluoromethyl)benzyl]pyrrolidin-3-yl}amino)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.632599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.523603
• LogD (pH = 7.4): 2.5248585
• Log P: 2.5248744
• 摩尔折射率: 90.8171 cm^3
• 极化性: 32.787216 Å^3
• 极化表面积: 69.02 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: 2.32
• LOG S: -4.07
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 5