1-ethyl-5-{1-[5-(2-methyl-1,3-thiazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazole

• ChemBase编号: 494104
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: n1(c(c2sc(nc2)C)c(nc1)c1ccccc1)C(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(n1cnc(c1c1cnc(s1)C)c1ccccc1)C
• InChI: InChI=1S/C19H20N6S/c1-4-25-19(21-11-23-25)13(2)24-12-22-17(15-8-6-5-7-9-15)18(24)16-10-20-14(3)26-16/h5-13H,4H2,1-3H3
• InChIKey: LSFUXYIEMQSNRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{1-[5-(2-methyl-1,3-thiazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-{1-[5-(2-methyl-1,3-thiazol-5-yl)-4-phenylimidazol-1-yl]ethyl}-1,2,4-triazole
• 别名: 1-ethyl-5-{1-[5-(2-methyl-1,3-thiazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8563933
• LogD (pH = 7.4): 2.9209697
• Log P: 2.9218698
• 摩尔折射率: 114.3802 cm^3
• 极化性: 41.319157 Å^3

Provided by Chembridge

• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.34