3-{[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]methyl}pyridine

• ChemBase编号: 465084
• 分子式: C17H16N4
• 平均质量: 276.33574
• 单一同位素质量: 276.13749653
• SMILES: n1(c(ncn1)Cc1cnccc1)c1cc2c(cc1)CCC2
• Canonical SMILES: c1ccc(cn1)Cc1ncnn1c1ccc2c(c1)CCC2
• InChI: InChI=1S/C17H16N4/c1-4-14-6-7-16(10-15(14)5-1)21-17(19-12-20-21)9-13-3-2-8-18-11-13/h2-3,6-8,10-12H,1,4-5,9H2
• InChIKey: ZEGRYKBFBPUMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]methyl}pyridine
• IUPAC传统名: 3-{[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]methyl}pyridine
• 别名: 3-{[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.962631
• LogD (pH = 7.4): 3.1174586
• Log P: 3.1199625
• 摩尔折射率: 83.4807 cm^3
• 极化性: 31.62973 Å^3
• 极化表面积: 43.6 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: 2.99
• LOG S: -2.47
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3