5-(2-fluorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine

• ChemBase编号: 535181
• 分子式: C15H15FN6S
• 平均质量: 330.3832032
• 单一同位素质量: 330.10629373
• SMILES: c1(n(ccn1)C)SCCNc1nc(c2c(F)cccc2)cnn1
• Canonical SMILES: Fc1ccccc1c1cnnc(n1)NCCSc1nccn1C
• InChI: InChI=1S/C15H15FN6S/c1-22-8-6-18-15(22)23-9-7-17-14-20-13(10-19-21-14)11-4-2-3-5-12(11)16/h2-6,8,10H,7,9H2,1H3,(H,17,20,21)
• InChIKey: CXNSXQWOIHFTMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine
• 别名: 5-(2-fluorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.5440855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1793501
• LogD (pH = 7.4): 2.3541288
• Log P: 2.3570158
• 摩尔折射率: 92.0819 cm^3
• 极化性: 34.332836 Å^3
• 极化表面积: 68.52 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.96
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6