2-{1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1H-1,2,3-triazol-4-yl}benzoic acid

• ChemBase编号: 499927
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(nc(c(s1)C)C)C(n1nnc(c1)c1c(C(=O)O)cccc1)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)n1nnc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C17H18N4O2S/c1-4-15(16-18-10(2)11(3)24-16)21-9-14(19-20-21)12-7-5-6-8-13(12)17(22)23/h5-9,15H,4H2,1-3H3,(H,22,23)
• InChIKey: NMUSUBANXDTNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1H-1,2,3-triazol-4-yl}benzoic acid
• IUPAC传统名: 2-{1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1,2,3-triazol-4-yl}benzoic acid
• 别名: 2-{1-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1H-1,2,3-triazol-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5071225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8520778
• LogD (pH = 7.4): 0.6098765
• Log P: 3.5281231
• 摩尔折射率: 103.1525 cm^3
• 极化性: 35.881287 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.44
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5