(5-{1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}furan-2-yl)methanol

• ChemBase编号: 671810
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c1(nnn(c1)CCc1nc(c(s1)C)C)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)CCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H16N4O2S/c1-9-10(2)21-14(15-9)5-6-18-7-12(16-17-18)13-4-3-11(8-19)20-13/h3-4,7,19H,5-6,8H2,1-2H3
• InChIKey: ZVKUVAMPPILLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1,2,3-triazol-4-yl}furan-2-yl)methanol
• 别名: (5-{1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.679287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7300652
• LogD (pH = 7.4): 1.736793
• Log P: 1.7368798
• 摩尔折射率: 90.6621 cm^3
• 极化性: 30.98687 Å^3
• 极化表面积: 76.97 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: 1.61
• LOG S: -2.79
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 5