3-methyl-1-[(3-methylphenyl)methyl]-5-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 638641
• 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)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1C1CCOCC1)C
• InChI: InChI=1S/C16H21N3O/c1-12-4-3-5-14(10-12)11-19-16(17-13(2)18-19)15-6-8-20-9-7-15/h3-5,10,15H,6-9,11H2,1-2H3
• InChIKey: BXLCORQVYLNNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(3-methylphenyl)methyl]-5-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-1-[(3-methylphenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazole
• 别名: 3-methyl-1-(3-methylbenzyl)-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): 2.9226532
• LogD (pH = 7.4): 2.9230542
• Log P: 2.9230592
• 摩尔折射率: 91.6051 cm^3
• 极化性: 30.223394 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.92
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3