4-[(benzyloxy)methyl]-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,2,3-triazole

• ChemBase编号: 528987
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n12c(nc(c1)Cn1nnc(c1)COCc1ccccc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)Cn1nnc(c1)COCc1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-15-7-8-19-20-17(10-23(19)9-15)11-24-12-18(21-22-24)14-25-13-16-5-3-2-4-6-16/h2-10,12H,11,13-14H2,1H3
• InChIKey: IIZQZWSIXSTUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(benzyloxy)methyl]-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-[(benzyloxy)methyl]-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,3-triazole
• 别名: 2-({4-[(benzyloxy)methyl]-1H-1,2,3-triazol-1-yl}methyl)-6-methylimidazo[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): 2.072077
• LogD (pH = 7.4): 2.7805777
• Log P: 2.8076217
• 摩尔折射率: 107.9859 cm^3
• 极化性: 36.294456 Å^3
• 极化表面积: 57.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.94
• 极化表面积: 57.24 Å^2
• 可自由旋转的化学键: 6