2-methyl-5-({3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 520626
• 分子式: C16H18F3N5S
• 平均质量: 369.4078296
• 单一同位素质量: 369.12350126
• SMILES: n1(c(nc(n1)CCSC)Cc1cc2nc([nH]c2cc1)C)CC(F)(F)F
• Canonical SMILES: CSCCc1nn(c(n1)Cc1ccc2c(c1)nc([nH]2)C)CC(F)(F)F
• InChI: InChI=1S/C16H18F3N5S/c1-10-20-12-4-3-11(7-13(12)21-10)8-15-22-14(5-6-25-2)23-24(15)9-16(17,18)19/h3-4,7H,5-6,8-9H2,1-2H3,(H,20,21)
• InChIKey: UWTHZZQMOUHMRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.683995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.876563
• LogD (pH = 7.4): 3.621311
• Log P: 3.6529386
• 摩尔折射率: 103.805 cm^3
• 极化性: 34.993805 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.4
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7