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

• ChemBase编号: 406672
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1(cn2c(nc(c2)c2ccc(cc2)F)cc1)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F)CCn1cccn1
• InChI: InChI=1S/C21H20FN5O/c1-2-25(12-13-27-11-3-10-23-27)21(28)17-6-9-20-24-19(15-26(20)14-17)16-4-7-18(22)8-5-16/h3-11,14-15H,2,12-13H2,1H3
• InChIKey: XFSDEVQQPDKAGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6308343
• LogD (pH = 7.4): 2.8166928
• Log P: 2.8197083
• 摩尔折射率: 117.5298 cm^3
• 极化性: 40.48472 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 2.16
• LOG S: -3.8
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 6