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

• ChemBase编号: 644989
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1c(n(nc1c1ncccc1)C1Cc2c(C1)cccc2)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nc(nn1C1Cc2c(C1)cccc2)c1ccccn1
• InChI: InChI=1S/C20H20N4O/c1-2-6-15-12-17(11-14(15)5-1)24-20(16-8-10-25-13-16)22-19(23-24)18-7-3-4-9-21-18/h1-7,9,16-17H,8,10-13H2
• InChIKey: QZNLOPPWLCISSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5125353
• LogD (pH = 7.4): 3.5125356
• Log P: 3.5125356
• 摩尔折射率: 117.8015 cm^3
• 极化性: 37.045418 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.05
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3