3-methyl-5-(oxan-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 550793
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1(c(nc(n1)C)C1CCOCC1)CCc1ccccc1
• Canonical SMILES: Cc1nn(c(n1)C1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C16H21N3O/c1-13-17-16(15-8-11-20-12-9-15)19(18-13)10-7-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3
• InChIKey: VHCFDDRFPLXQPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6971102
• LogD (pH = 7.4): 2.6975462
• Log P: 2.697552
• 摩尔折射率: 91.3189 cm^3
• 极化性: 30.224924 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.89
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4