5-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 385791
• 分子式: C16H16N6S
• 平均质量: 324.40344
• 单一同位素质量: 324.11571554
• SMILES: n1c(c2nc(sc2)C)nn(c1c1cc2nc([nH]c2cc1)C)CC
• Canonical SMILES: CCn1nc(nc1c1ccc2c(c1)nc([nH]2)C)c1csc(n1)C
• InChI: InChI=1S/C16H16N6S/c1-4-22-16(20-15(21-22)14-8-23-10(3)19-14)11-5-6-12-13(7-11)18-9(2)17-12/h5-8H,4H2,1-3H3,(H,17,18)
• InChIKey: ZQDZXLGLOLMUAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-methyl-1H-1,3-benzodiazole
• 别名: 5-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.327511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.516902
• LogD (pH = 7.4): 3.1239634
• Log P: 3.1434019
• 摩尔折射率: 122.0251 cm^3
• 极化性: 36.040817 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.79
• LOG S: -3.94
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3