1-(4-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 849867
• 分子式: C15H15FN4S2
• 平均质量: 334.4348032
• 单一同位素质量: 334.07221672
• SMILES: c1(n(nc(n1)CCSC)c1ccc(cc1)F)Cc1ncsc1
• Canonical SMILES: CSCCc1nn(c(n1)Cc1cscn1)c1ccc(cc1)F
• InChI: InChI=1S/C15H15FN4S2/c1-21-7-6-14-18-15(8-12-9-22-10-17-12)20(19-14)13-4-2-11(16)3-5-13/h2-5,9-10H,6-8H2,1H3
• InChIKey: WOTAURDGPJICGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-5-(1,3-thiazol-4-ylmethyl)-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-3-[2-(methylthio)ethyl]-5-(1,3-thiazol-4-ylmethyl)-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): 3.910851
• LogD (pH = 7.4): 3.9112084
• Log P: 3.911213
• 摩尔折射率: 89.5148 cm^3
• 极化性: 33.83234 Å^3
• 极化表面积: 43.6 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: 2.75
• LOG S: -3.99
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6