2-{5-[1-(2,4-difluorophenoxy)ethyl]-3-methyl-1H-1,2,4-triazol-1-yl}-6-methylpyridine

• ChemBase编号: 856764
• 分子式: C17H16F2N4O
• 平均质量: 330.3319464
• 单一同位素质量: 330.12921759
• SMILES: n1(c(nc(n1)C)C(Oc1c(cc(cc1)F)F)C)c1nc(ccc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OC(c1nc(nn1c1cccc(n1)C)C)C
• InChI: InChI=1S/C17H16F2N4O/c1-10-5-4-6-16(20-10)23-17(21-12(3)22-23)11(2)24-15-8-7-13(18)9-14(15)19/h4-9,11H,1-3H3
• InChIKey: BRBNGNAXBAQWGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2,4-difluorophenoxy)ethyl]-3-methyl-1H-1,2,4-triazol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{5-[1-(2,4-difluorophenoxy)ethyl]-3-methyl-1,2,4-triazol-1-yl}-6-methylpyridine
• 别名: 2-{5-[1-(2,4-difluorophenoxy)ethyl]-3-methyl-1H-1,2,4-triazol-1-yl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.944492
• LogD (pH = 7.4): 3.944646
• Log P: 3.9446478
• 摩尔折射率: 86.2958 cm^3
• 极化性: 31.832684 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.11
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4