2-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}benzoic acid

• ChemBase编号: 450789
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(nnn(c1)Cc1sc(nc1CC)C)c1c(C(=O)O)cccc1
• Canonical SMILES: CCc1nc(sc1Cn1nnc(c1)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C16H16N4O2S/c1-3-13-15(23-10(2)17-13)9-20-8-14(18-19-20)11-6-4-5-7-12(11)16(21)22/h4-8H,3,9H2,1-2H3,(H,21,22)
• InChIKey: FVKRSLSYGNPDLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.040549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.000601
• LogD (pH = 7.4): -0.24342951
• Log P: 2.501993
• 摩尔折射率: 98.603 cm^3
• 极化性: 34.042957 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: 2.04
• LOG S: -3.34
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5