4-(5-{3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl}-3-methyl-1H-1,2,4-triazol-1-yl)-1-methylpiperidine

• ChemBase编号: 618308
• 分子式: C17H21FN6
• 平均质量: 328.3872432
• 单一同位素质量: 328.18117292
• SMILES: c1(c2n(nc(n2)C)C2CCN(CC2)C)nc2n(c1F)ccc(c2)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1nc2n(c1F)ccc(c2)C)C
• InChI: InChI=1S/C17H21FN6/c1-11-4-9-23-14(10-11)20-15(16(23)18)17-19-12(2)21-24(17)13-5-7-22(3)8-6-13/h4,9-10,13H,5-8H2,1-3H3
• InChIKey: SWMCYYIXQLEVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl}-3-methyl-1H-1,2,4-triazol-1-yl)-1-methylpiperidine
• IUPAC传统名: 4-(5-{3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl}-3-methyl-1,2,4-triazol-1-yl)-1-methylpiperidine
• 别名: 3-fluoro-7-methyl-2-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2055018
• LogD (pH = 7.4): 0.475166
• Log P: 2.023926
• 摩尔折射率: 114.0311 cm^3
• 极化性: 34.458454 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.56
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 2