2-(4-fluorophenyl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 599208
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCCc1nnc([nH]1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C19H17FN6O/c1-12-22-17(25-24-12)8-9-21-19(27)14-4-7-18-23-16(11-26(18)10-14)13-2-5-15(20)6-3-13/h2-7,10-11H,8-9H2,1H3,(H,21,27)(H,22,24,25)
• InChIKey: INBFLNAWWBTSRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.656258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.89530116
• LogD (pH = 7.4): 1.0849615
• Log P: 1.0884387
• 摩尔折射率: 101.1428 cm^3
• 极化性: 37.70664 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 1.41
• LOG S: -3.06
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5