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

• ChemBase编号: 435097
• 分子式: C18H19N3OS2
• 平均质量: 357.49296
• 单一同位素质量: 357.09695424
• SMILES: n1(c(c2sc(C#CC(O)(C)C)cc2)ncc1)C(c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(n1ccnc1c1ccc(s1)C#CC(O)(C)C)C
• InChI: InChI=1S/C18H19N3OS2/c1-12(15-11-23-13(2)20-15)21-10-9-19-17(21)16-6-5-14(24-16)7-8-18(3,4)22/h5-6,9-12,22H,1-4H3
• InChIKey: IHSJNQNRWKOHOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.646248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3295572
• LogD (pH = 7.4): 3.5686436
• Log P: 3.5730224
• 摩尔折射率: 105.4233 cm^3
• 极化性: 37.534885 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.29
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5