2-[5-(2,2-dimethyloxan-4-yl)-1-methyl-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 465377
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(nn(c1C1CC(OCC1)(C)C)C)c1ncccc1
• Canonical SMILES: Cn1nc(nc1C1CCOC(C1)(C)C)c1ccccn1
• InChI: InChI=1S/C15H20N4O/c1-15(2)10-11(7-9-20-15)14-17-13(18-19(14)3)12-6-4-5-8-16-12/h4-6,8,11H,7,9-10H2,1-3H3
• InChIKey: AGSCBFKWOQTZTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,2-dimethyloxan-4-yl)-1-methyl-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 2-[5-(2,2-dimethyloxan-4-yl)-1-methyl-1,2,4-triazol-3-yl]pyridine
• 别名: 2-[5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-methyl-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): 2.2595317
• LogD (pH = 7.4): 2.259532
• Log P: 2.259532
• 摩尔折射率: 99.2661 cm^3
• 极化性: 30.175797 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.85
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 2