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

• ChemBase编号: 573961
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN5O/c1-2-19-23-9-11-26(19)12-10-24-21(28)16-5-8-20-25-18(14-27(20)13-16)15-3-6-17(22)7-4-15/h3-9,11,13-14H,2,10,12H2,1H3,(H,24,28)
• InChIKey: QZDNIUWTTHOMLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.222275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5552694
• LogD (pH = 7.4): 2.5421696
• Log P: 2.740171
• 摩尔折射率: 105.9002 cm^3
• 极化性: 40.413155 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: 2.28
• LOG S: -3.9
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6