2-[5-(2,4-difluoro-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 362375
• 分子式: C15H12F2N4O
• 平均质量: 302.2787864
• 单一同位素质量: 302.09791746
• SMILES: c1(n(nc(n1)C)c1ncccc1)c1c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)c1nc(nn1c1ccccn1)C
• InChI: InChI=1S/C15H12F2N4O/c1-9-19-15(21(20-9)12-5-3-4-8-18-12)10-6-7-11(16)14(22-2)13(10)17/h3-8H,1-2H3
• InChIKey: LZUNFTZHBOPPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,4-difluoro-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-[5-(2,4-difluoro-3-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]pyridine
• 别名: 2-[5-(2,4-difluoro-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3784826
• LogD (pH = 7.4): 3.3785393
• Log P: 3.37854
• 摩尔折射率: 88.3724 cm^3
• 极化性: 28.899424 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.69
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3