5-[(benzyloxy)methyl]-3-methyl-1-phenyl-1H-1,2,4-triazole

• ChemBase编号: 678312
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: n1(c(nc(n1)C)COCc1ccccc1)c1ccccc1
• Canonical SMILES: Cc1nc(n(n1)c1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C17H17N3O/c1-14-18-17(13-21-12-15-8-4-2-5-9-15)20(19-14)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
• InChIKey: QHXYIBODHCTFOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(benzyloxy)methyl]-3-methyl-1-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[(benzyloxy)methyl]-3-methyl-1-phenyl-1,2,4-triazole
• 别名: 5-[(benzyloxy)methyl]-3-methyl-1-phenyl-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): 3.5409977
• LogD (pH = 7.4): 3.5410063
• Log P: 3.5410063
• 摩尔折射率: 83.7249 cm^3
• 极化性: 32.266636 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.9
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5