5-(3-fluoro-4-methoxyphenyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine

• ChemBase编号: 348214
• 分子式: C15H15FN6OS2
• 平均质量: 378.4476032
• 单一同位素质量: 378.07327935
• SMILES: s1c(nnc1C)SCCNc1nc(c2cc(c(cc2)OC)F)cnn1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H15FN6OS2/c1-9-20-22-15(25-9)24-6-5-17-14-19-12(8-18-21-14)10-3-4-13(23-2)11(16)7-10/h3-4,7-8H,5-6H2,1-2H3,(H,17,19,21)
• InChIKey: QBOHFHADYFZHOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.592082
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9921179
• LogD (pH = 7.4): 1.9922475
• Log P: 1.9922494
• 摩尔折射率: 100.4655 cm^3
• 极化性: 37.021164 Å^3
• 极化表面积: 85.71 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: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.23
• 极化表面积: 85.71 Å^2
• 可自由旋转的化学键: 6