2-({[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyrimidine

• ChemBase编号: 817182
• 分子式: C14H12FN5S
• 平均质量: 301.3419832
• 单一同位素质量: 301.07974463
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)CSc1ncccn1
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1CSc1ncccn1)C
• InChI: InChI=1S/C14H12FN5S/c1-10-18-13(9-21-14-16-7-2-8-17-14)20(19-10)12-5-3-11(15)4-6-12/h2-8H,9H2,1H3
• InChIKey: IOZRCIPQLVLYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyrimidine
• IUPAC传统名: 2-({[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl}sulfanyl)pyrimidine
• 别名: 2-({[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}thio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8426719
• LogD (pH = 7.4): 2.8427572
• Log P: 2.8427584
• 摩尔折射率: 81.891 cm^3
• 极化性: 30.673819 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.48
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4