1-(2,4-difluorophenyl)-3-methyl-5-[(oxan-2-ylmethoxy)methyl]-1H-1,2,4-triazole

• ChemBase编号: 611784
• 分子式: C16H19F2N3O2
• 平均质量: 323.3377664
• 单一同位素质量: 323.1445333
• SMILES: n1(c(nc(n1)C)COCC1OCCCC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1nc(nc1COCC1CCCCO1)C
• InChI: InChI=1S/C16H19F2N3O2/c1-11-19-16(10-22-9-13-4-2-3-7-23-13)21(20-11)15-6-5-12(17)8-14(15)18/h5-6,8,13H,2-4,7,9-10H2,1H3
• InChIKey: OADIMFQSCKPGQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-difluorophenyl)-3-methyl-5-[(oxan-2-ylmethoxy)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,4-difluorophenyl)-3-methyl-5-[(oxan-2-ylmethoxy)methyl]-1,2,4-triazole
• 别名: 1-(2,4-difluorophenyl)-3-methyl-5-[(tetrahydro-2H-pyran-2-ylmethoxy)methyl]-1H-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): 2.846056
• LogD (pH = 7.4): 2.846064
• Log P: 2.846064
• 摩尔折射率: 82.4008 cm^3
• 极化性: 31.244658 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.74
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5