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

• ChemBase编号: 678034
• 分子式: C16H22FN3OS
• 平均质量: 323.4287832
• 单一同位素质量: 323.14676156
• SMILES: n1(c(nc(n1)CCSC)C(COC)(C)C)c1cc(F)ccc1
• Canonical SMILES: COCC(c1nc(nn1c1cccc(c1)F)CCSC)(C)C
• InChI: InChI=1S/C16H22FN3OS/c1-16(2,11-21-3)15-18-14(8-9-22-4)19-20(15)13-7-5-6-12(17)10-13/h5-7,10H,8-9,11H2,1-4H3
• InChIKey: ZGBQPGIYXQLPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-5-(1-methoxy-2-methylpropan-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-fluorophenyl)-5-(1-methoxy-2-methylpropan-2-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-(3-fluorophenyl)-5-(2-methoxy-1,1-dimethylethyl)-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): 4.251377
• LogD (pH = 7.4): 4.2514553
• Log P: 4.2514563
• 摩尔折射率: 90.1848 cm^3
• 极化性: 34.50401 Å^3
• 极化表面积: 39.94 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: 3.45
• LOG S: -4.5
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7