2-({5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

• ChemBase编号: 525479
• 分子式: C16H16N4O2S2
• 平均质量: 360.45384
• 单一同位素质量: 360.07146777
• SMILES: n1(c(nnc1SCC(=O)O)Cc1nc(cs1)C)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)C)Cc1scc(n1)C
• InChI: InChI=1S/C16H16N4O2S2/c1-10-3-5-12(6-4-10)20-13(7-14-17-11(2)8-23-14)18-19-16(20)24-9-15(21)22/h3-6,8H,7,9H2,1-2H3,(H,21,22)
• InChIKey: HVTQRYKKCFSPQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0169387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3397403
• LogD (pH = 7.4): -0.29033375
• Log P: 2.6486936
• 摩尔折射率: 106.1679 cm^3
• 极化性: 36.483173 Å^3
• 极化表面积: 80.9 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: 2.08
• LOG S: -3.21
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6