2-(1-methyl-1H-pyrrol-2-yl)-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-2-oxoacetamide

• ChemBase编号: 844644
• 分子式: C17H15F3N4O2
• 平均质量: 364.3218096
• 单一同位素质量: 364.1147104
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNC(=O)C(=O)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C17H15F3N4O2/c1-23-7-3-4-13(23)15(25)16(26)21-9-14-22-11-8-10(17(18,19)20)5-6-12(11)24(14)2/h3-8H,9H2,1-2H3,(H,21,26)
• InChIKey: PQWMPJSWPDLCQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-2-yl)-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-2-oxoacetamide
• IUPAC传统名: N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: 2-(1-methyl-1H-pyrrol-2-yl)-N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.423813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2556198
• LogD (pH = 7.4): 2.3150167
• Log P: 2.3162045
• 摩尔折射率: 88.2281 cm^3
• 极化性: 33.343414 Å^3
• 极化表面积: 68.92 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: 1.74
• LOG S: -3.34
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5