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

• ChemBase编号: 492539
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(nc(nn1c1cnccc1)C1CCOCC1)c1c(onc1C)C
• Canonical SMILES: Cc1onc(c1c1nc(nn1c1cccnc1)C1CCOCC1)C
• InChI: InChI=1S/C17H19N5O2/c1-11-15(12(2)24-21-11)17-19-16(13-5-8-23-9-6-13)20-22(17)14-4-3-7-18-10-14/h3-4,7,10,13H,5-6,8-9H2,1-2H3
• InChIKey: CEHOEOLZMXNUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(dimethyl-1,2-oxazol-4-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 3-[5-(dimethyl-1,2-oxazol-4-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]pyridine
• 别名: 3-[5-(3,5-dimethylisoxazol-4-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6986914
• LogD (pH = 7.4): 1.7778859
• Log P: 1.7790197
• 摩尔折射率: 101.0968 cm^3
• 极化性: 34.517803 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.83
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 3