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

• ChemBase编号: 566986
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc(nn1C1CCCCC1)c1ncccc1)c1noc(c1)C
• Canonical SMILES: Cc1onc(c1)c1nc(nn1C1CCCCC1)c1ccccn1
• InChI: InChI=1S/C17H19N5O/c1-12-11-15(21-23-12)17-19-16(14-9-5-6-10-18-14)20-22(17)13-7-3-2-4-8-13/h5-6,9-11,13H,2-4,7-8H2,1H3
• InChIKey: ATAMGGHWWVUTAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclohexyl-5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 2-[1-cyclohexyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]pyridine
• 别名: 2-[1-cyclohexyl-5-(5-methylisoxazol-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): 3.936531
• LogD (pH = 7.4): 3.9365313
• Log P: 3.9365313
• 摩尔折射率: 119.3532 cm^3
• 极化性: 33.91735 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.29
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3