2-methyl-4-{5-[1-(thiophen-3-ylmethyl)-1H-imidazol-2-yl]thiophen-2-yl}but-3-yn-2-ol

• ChemBase编号: 457353
• 分子式: C17H16N2OS2
• 平均质量: 328.45174
• 单一同位素质量: 328.07040514
• SMILES: c1(n(Cc2cscc2)ccn1)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(s1)c1nccn1Cc1cscc1)(O)C
• InChI: InChI=1S/C17H16N2OS2/c1-17(2,20)7-5-14-3-4-15(22-14)16-18-8-9-19(16)11-13-6-10-21-12-13/h3-4,6,8-10,12,20H,11H2,1-2H3
• InChIKey: RKHXIKQDMYSWAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.646268
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.664413
• LogD (pH = 7.4): 3.9166348
• Log P: 3.9213705
• 摩尔折射率: 98.9083 cm^3
• 极化性: 34.80219 Å^3
• 极化表面积: 38.05 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: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.46
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 5