1-[(2-chloro-6-fluorophenyl)methyl]-5-{[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 725250
• 分子式: C14H14ClFN6S
• 平均质量: 352.8175632
• 单一同位素质量: 352.06732138
• SMILES: n1c([nH]nc1CC)SCc1n(Cc2c(Cl)cccc2F)ncn1
• Canonical SMILES: CCc1n[nH]c(n1)SCc1ncnn1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C14H14ClFN6S/c1-2-12-19-14(21-20-12)23-7-13-17-8-18-22(13)6-9-10(15)4-3-5-11(9)16/h3-5,8H,2,6-7H2,1H3,(H,19,20,21)
• InChIKey: ZHJJFHCCUUWOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-{[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-{[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazole
• 别名: 1-(2-chloro-6-fluorobenzyl)-5-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.254905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.744883
• LogD (pH = 7.4): 3.690611
• Log P: 3.7456875
• 摩尔折射率: 102.2015 cm^3
• 极化性: 33.29297 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.85
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6