N-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 503903
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NC(c1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1C(NC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H19FN6O/c1-3-26-12-22-25-19(26)13(2)23-20(28)15-6-9-18-24-17(11-27(18)10-15)14-4-7-16(21)8-5-14/h4-13H,3H2,1-2H3,(H,23,28)
• InChIKey: YAZJKHOFEAAYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[1-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.158689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6868254
• LogD (pH = 7.4): 1.8745556
• Log P: 1.8776096
• 摩尔折射率: 106.1419 cm^3
• 极化性: 39.53977 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.65
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5