1-(4-fluorophenyl)-3-{1-methyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}propan-1-one

• ChemBase编号: 513400
• 分子式: C15H18FN3OS
• 平均质量: 307.3863232
• 单一同位素质量: 307.11546143
• SMILES: n1c(n(nc1CCSC)C)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: CSCCc1nn(c(n1)CCC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C15H18FN3OS/c1-19-15(17-14(18-19)9-10-21-2)8-7-13(20)11-3-5-12(16)6-4-11/h3-6H,7-10H2,1-2H3
• InChIKey: YKPFPUMDMYBWRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.791275
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9387167
• LogD (pH = 7.4): 2.9387853
• Log P: 2.9387863
• 摩尔折射率: 95.2086 cm^3
• 极化性: 31.371683 Å^3
• 极化表面积: 47.78 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: 0
• Log P: 2.24
• LOG S: -3.35
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 7