5-[1-ethyl-3-(3-methoxyphenoxymethyl)-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 678557
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(nc(nn1CC)COc1cc(OC)ccc1)c1cnc(n2cnnc2)cc1
• Canonical SMILES: COc1cccc(c1)OCc1nn(c(n1)c1ccc(nc1)n1cnnc1)CC
• InChI: InChI=1S/C19H19N7O2/c1-3-26-19(14-7-8-18(20-10-14)25-12-21-22-13-25)23-17(24-26)11-28-16-6-4-5-15(9-16)27-2/h4-10,12-13H,3,11H2,1-2H3
• InChIKey: JRLFXBVEXNLOSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8599622
• LogD (pH = 7.4): 1.8607662
• Log P: 1.8607764
• 摩尔折射率: 137.3566 cm^3
• 极化性: 39.40496 Å^3
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.5
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 7