4-{5-[1-(2-methoxypyridin-3-yl)-1H-imidazol-2-yl]thiophen-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 817600
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: n1(c(c2sc(C#CC(O)(C)C)cc2)ncc1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1n1ccnc1c1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C18H17N3O2S/c1-18(2,22)9-8-13-6-7-15(24-13)16-19-11-12-21(16)14-5-4-10-20-17(14)23-3/h4-7,10-12,22H,1-3H3
• InChIKey: QEUIXPPDWLPCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(2-methoxypyridin-3-yl)-1H-imidazol-2-yl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{5-[1-(2-methoxypyridin-3-yl)imidazol-2-yl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• 别名: 4-{5-[1-(2-methoxypyridin-3-yl)-1H-imidazol-2-yl]-2-thienyl}-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.64605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.144363
• LogD (pH = 7.4): 3.2912176
• Log P: 3.2935278
• 摩尔折射率: 111.9066 cm^3
• 极化性: 36.70374 Å^3
• 极化表面积: 60.17 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: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.03
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5