1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 436805
• 分子式: C17H20FN7O
• 平均质量: 357.3854032
• 单一同位素质量: 357.17133652
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H20FN7O/c1-13-3-2-4-14-21-15(16(18)25(13)14)17(26)23-8-5-22(6-9-23)7-10-24-12-19-11-20-24/h2-4,11-12H,5-10H2,1H3
• InChIKey: RSHPAXSTGUQJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 3-fluoro-5-methyl-2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.70000076
• LogD (pH = 7.4): 0.039007988
• Log P: 0.06460045
• 摩尔折射率: 107.9734 cm^3
• 极化性: 34.932194 Å^3
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.65
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 4