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

• ChemBase编号: 580499
• 分子式: C18H20F3N5O
• 平均质量: 379.3795096
• 单一同位素质量: 379.16199495
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1cn2c(nc(c2)C)cc1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C18H20F3N5O/c1-11(8-26-15(18(19,20)21)6-12(2)24-26)7-22-17(27)14-4-5-16-23-13(3)9-25(16)10-14/h4-6,9-11H,7-8H2,1-3H3,(H,22,27)
• InChIKey: HPUJBEUWHWQABS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.275098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0058697
• LogD (pH = 7.4): 1.642236
• Log P: 1.66332
• 摩尔折射率: 107.2199 cm^3
• 极化性: 34.56883 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.32
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6