5-{[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 682738
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: n1nc(cn1Cc1sc(C(=O)O)cc1)C1CC(OCC1)(C)C
• Canonical SMILES: OC(=O)c1ccc(s1)Cn1nnc(c1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C15H19N3O3S/c1-15(2)7-10(5-6-21-15)12-9-18(17-16-12)8-11-3-4-13(22-11)14(19)20/h3-4,9-10H,5-8H2,1-2H3,(H,19,20)
• InChIKey: UORDERPTHFOCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[4-(2,2-dimethyloxan-4-yl)-1,2,3-triazol-1-yl]methyl}thiophene-2-carboxylic acid
• 别名: 5-{[4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-1-yl]methyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3529022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56409574
• LogD (pH = 7.4): -0.71733296
• Log P: 2.6971345
• 摩尔折射率: 94.2604 cm^3
• 极化性: 31.485209 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.24
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4