N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 793443
• 分子式: C18H14F3N5O
• 平均质量: 373.3318696
• 单一同位素质量: 373.11504475
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNC(=O)c1cn2c(ncc2)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C18H14F3N5O/c1-25-14-4-3-12(18(19,20)21)8-13(14)24-16(25)9-23-17(27)11-2-5-15-22-6-7-26(15)10-11/h2-8,10H,9H2,1H3,(H,23,27)
• InChIKey: GCLWKIXRPTTWES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.168682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3275813
• LogD (pH = 7.4): 1.9936705
• Log P: 2.019288
• 摩尔折射率: 93.632 cm^3
• 极化性: 34.679863 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.18
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4