4-methyl-2-{[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]amino}-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 123643
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: c1(sc(nc1C)Nc1ccc(Cn2ncnc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)Nc1ccc(cc1)Cn1cncn1
• InChI: InChI=1S/C14H13N5O2S/c1-9-12(13(20)21)22-14(17-9)18-11-4-2-10(3-5-11)6-19-8-15-7-16-19/h2-5,7-8H,6H2,1H3,(H,17,18)(H,20,21)
• InChIKey: XGAFOLPEUDYGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]amino}-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-{[4-(1,2,4-triazol-1-ylmethyl)phenyl]amino}-1,3-thiazole-5-carboxylic acid
• 别名: 2-((4-((1H-1,2,4-triazol-1-yl)methyl)phenyl)amino)-4-methylthiazole-5-carboxylic acid

登记号

• PubChem SID: 162217996
• PubChem CID: 45494416

理论计算性质

• Acid pKa: 3.8932617
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5175388
• LogD (pH = 7.4): -1.0807008
• Log P: 2.017086
• 摩尔折射率: 93.5478 cm^3
• 极化性: 30.310457 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true