5-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-(4-methylphenyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 555946
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1n(c(nc1C1COCC1)CCc1nc2n(c1)cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(nc1CCc1nc2n(c1)cccc2)C1CCOC1
• InChI: InChI=1S/C22H23N5O/c1-16-5-8-19(9-6-16)27-21(24-22(25-27)17-11-13-28-15-17)10-7-18-14-26-12-3-2-4-20(26)23-18/h2-6,8-9,12,14,17H,7,10-11,13,15H2,1H3
• InChIKey: STLKKFSHLNMMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-(4-methylphenyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-(4-methylphenyl)-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 2-{2-[1-(4-methylphenyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}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): 2.812714
• LogD (pH = 7.4): 3.6583424
• Log P: 3.698792
• 摩尔折射率: 110.4733 cm^3
• 极化性: 41.614624 Å^3
• 极化表面积: 57.24 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: 0
• Log P: 3.39
• LOG S: -4.82
• 极化表面积: 57.24 Å^2
• 可自由旋转的化学键: 5