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

• ChemBase编号: 481849
• 分子式: C16H19ClFN3OS
• 平均质量: 355.8579632
• 单一同位素质量: 355.09213914
• SMILES: n1(c(nc(n1)CCSC)C1COCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: CSCCc1nc(n(n1)Cc1c(F)cccc1Cl)C1CCOC1
• InChI: InChI=1S/C16H19ClFN3OS/c1-23-8-6-15-19-16(11-5-7-22-10-11)21(20-15)9-12-13(17)3-2-4-14(12)18/h2-4,11H,5-10H2,1H3
• InChIKey: QXRUKKUBBBVWEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-5-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-5-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-(2-chloro-6-fluorobenzyl)-3-[2-(methylthio)ethyl]-5-(tetrahydrofuran-3-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): 3.8318775
• LogD (pH = 7.4): 3.8320732
• Log P: 3.8320756
• 摩尔折射率: 103.9113 cm^3
• 极化性: 34.963734 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.73
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6