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

• ChemBase编号: 644246
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c12n(c(Cc3n(ncn3)C3CCCCC3)cn1)cccc2C
• Canonical SMILES: Cc1cccn2c1ncc2Cc1ncnn1C1CCCCC1
• InChI: InChI=1S/C17H21N5/c1-13-6-5-9-21-15(11-18-17(13)21)10-16-19-12-20-22(16)14-7-3-2-4-8-14/h5-6,9,11-12,14H,2-4,7-8,10H2,1H3
• InChIKey: LPRKVQGJYFFIMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8381928
• LogD (pH = 7.4): 2.6213791
• Log P: 2.6909873
• 摩尔折射率: 99.1094 cm^3
• 极化性: 32.567295 Å^3
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.76
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 3