1-ethyl-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 741846
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNC(=O)C1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-3-24-9-10(6-15(24)25)16(26)21-8-14-22-12-7-11(17(18,19)20)4-5-13(12)23(14)2/h4-5,7,10H,3,6,8-9H2,1-2H3,(H,21,26)
• InChIKey: KDOAZVQPAWWAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.9642515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92106503
• LogD (pH = 7.4): 0.98084885
• Log P: 0.9816824
• 摩尔折射率: 88.4285 cm^3
• 极化性: 33.929165 Å^3
• 极化表面积: 67.23 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: 1.19
• LOG S: -2.9
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5