1-(4-fluorophenyl)-3-methyl-5-(oxan-4-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 448698
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)CC1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1CC1CCOCC1)C
• InChI: InChI=1S/C15H18FN3O/c1-11-17-15(10-12-6-8-20-9-7-12)19(18-11)14-4-2-13(16)3-5-14/h2-5,12H,6-10H2,1H3
• InChIKey: ZQQGPRMVGHJUDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-3-methyl-5-(oxan-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-fluorophenyl)-3-methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-3-methyl-5-(tetrahydro-2H-pyran-4-ylmethyl)-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): 2.6871927
• LogD (pH = 7.4): 2.687463
• Log P: 2.6874664
• 摩尔折射率: 76.2011 cm^3
• 极化性: 28.878384 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: 2.64
• LOG S: -3.47
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3