1-[(2-chloro-6-fluorophenyl)methyl]-5-[(methylsulfanyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 656791
• 分子式: C16H19ClFN3OS
• 平均质量: 355.8579632
• 单一同位素质量: 355.09213914
• SMILES: n1c(nn(c1CSC)Cc1c(Cl)cccc1F)C1CCOCC1
• Canonical SMILES: CSCc1nc(nn1Cc1c(F)cccc1Cl)C1CCOCC1
• InChI: InChI=1S/C16H19ClFN3OS/c1-23-10-15-19-16(11-5-7-22-8-6-11)20-21(15)9-12-13(17)3-2-4-14(12)18/h2-4,11H,5-10H2,1H3
• InChIKey: AGMNAIJSGXTSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-[(methylsulfanyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-[(methylsulfanyl)methyl]-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-(2-chloro-6-fluorobenzyl)-5-[(methylthio)methyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6861057
• LogD (pH = 7.4): 3.6861355
• Log P: 3.686136
• 摩尔折射率: 104.0653 cm^3
• 极化性: 35.040703 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.91
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5