2-{1-[(4-fluorophenyl)methyl]-5-{8-methylimidazo[1,2-a]pyridin-2-yl}-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 335377
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: c1(c2n(nc(n2)CC(=O)N)Cc2ccc(F)cc2)nc2n(c1)cccc2C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cn2c(n1)c(C)ccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H17FN6O/c1-12-3-2-8-25-11-15(22-18(12)25)19-23-17(9-16(21)27)24-26(19)10-13-4-6-14(20)7-5-13/h2-8,11H,9-10H2,1H3,(H2,21,27)
• InChIKey: AXFUHCHHZHOQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-5-{8-methylimidazo[1,2-a]pyridin-2-yl}-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-5-{8-methylimidazo[1,2-a]pyridin-2-yl}-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[1-(4-fluorobenzyl)-5-(8-methylimidazo[1,2-a]pyridin-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.296646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.884826
• LogD (pH = 7.4): 3.0033133
• Log P: 3.0050652
• 摩尔折射率: 121.4044 cm^3
• 极化性: 37.178364 Å^3
• 极化表面积: 91.1 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: 1
• Log P: 2.35
• LOG S: -3.86
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 5