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

• ChemBase编号: 749996
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c12n(c(Cc3nc(n[nH]3)CCc3ccccc3)cn1)cccc2C
• Canonical SMILES: Cc1cccn2c1ncc2Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H19N5/c1-14-6-5-11-24-16(13-20-19(14)24)12-18-21-17(22-23-18)10-9-15-7-3-2-4-8-15/h2-8,11,13H,9-10,12H2,1H3,(H,21,22,23)
• InChIKey: PUJUFODIGKQFIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.761575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.822606
• LogD (pH = 7.4): 3.6602044
• Log P: 3.73377
• 摩尔折射率: 96.8265 cm^3
• 极化性: 35.452324 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.14
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5