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

• ChemBase编号: 630422
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(c2sc(C#CC(O)(C)C)cc2)n(ccn1)CCc1nc(on1)C
• Canonical SMILES: Cc1onc(n1)CCn1ccnc1c1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C17H18N4O2S/c1-12-19-15(20-23-12)7-10-21-11-9-18-16(21)14-5-4-13(24-14)6-8-17(2,3)22/h4-5,9,11,22H,7,10H2,1-3H3
• InChIKey: XLNQCXMVEGTYHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.646287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.250387
• LogD (pH = 7.4): 2.5235207
• Log P: 2.528729
• 摩尔折射率: 101.0694 cm^3
• 极化性: 34.826763 Å^3
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.21
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 6