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

• ChemBase编号: 590483
• 分子式: C17H20FN5S
• 平均质量: 345.4376032
• 单一同位素质量: 345.14234489
• SMILES: c1(n(nc(n1)CCSC)Cc1ccc(F)cc1)Cn1nccc1C
• Canonical SMILES: CSCCc1nn(c(n1)Cn1nccc1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN5S/c1-13-7-9-19-22(13)12-17-20-16(8-10-24-2)21-23(17)11-14-3-5-15(18)6-4-14/h3-7,9H,8,10-12H2,1-2H3
• InChIKey: YCFXPFXOPSOFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-[(5-methyl-1H-pyrazol-1-yl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-[(5-methylpyrazol-1-yl)methyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-(4-fluorobenzyl)-5-[(5-methyl-1H-pyrazol-1-yl)methyl]-3-[2-(methylthio)ethyl]-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): 3.4209793
• LogD (pH = 7.4): 3.421405
• Log P: 3.4214106
• 摩尔折射率: 118.6628 cm^3
• 极化性: 35.70979 Å^3
• 极化表面积: 48.53 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: 2.94
• LOG S: -4.23
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7