5-(4-methoxyphenyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 438574
• 分子式: C20H17N5OS
• 平均质量: 375.44688
• 单一同位素质量: 375.11538119
• SMILES: c1(ncc(s1)CNc1nc(c2ccc(cc2)OC)cnn1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C20H17N5OS/c1-26-16-9-7-14(8-10-16)18-13-23-25-20(24-18)22-12-17-11-21-19(27-17)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,22,24,25)
• InChIKey: YVJHDABOMHXVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-methoxyphenyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(4-methoxyphenyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.316267
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.637031
• LogD (pH = 7.4): 3.6374
• Log P: 3.6374097
• 摩尔折射率: 118.6595 cm^3
• 极化性: 41.75613 Å^3
• 极化表面积: 72.82 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: 3.89
• LOG S: -5.5
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 5