4-(2-methoxy-5-methylphenyl)-3-(oxan-4-yl)-4H-1,2,4-triazole

• ChemBase编号: 754702
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1(c(nnc1)C1CCOCC1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1C1CCOCC1)C
• InChI: InChI=1S/C15H19N3O2/c1-11-3-4-14(19-2)13(9-11)18-10-16-17-15(18)12-5-7-20-8-6-12/h3-4,9-10,12H,5-8H2,1-2H3
• InChIKey: PWTUJWKPQMGKJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxy-5-methylphenyl)-3-(oxan-4-yl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(2-methoxy-5-methylphenyl)-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 4-(2-methoxy-5-methylphenyl)-3-(tetrahydro-2H-pyran-4-yl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6754361
• LogD (pH = 7.4): 1.6757749
• Log P: 1.6757793
• 摩尔折射率: 88.9184 cm^3
• 极化性: 29.909918 Å^3
• 极化表面积: 49.17 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: 2.12
• LOG S: -3.0
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 3