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

• ChemBase编号: 564776
• 分子式: C17H17N3OS2
• 平均质量: 343.46638
• 单一同位素质量: 343.08130418
• SMILES: c1(sc(nc1CC)C)Cn1c(c2sc(C#CCO)cc2)ncc1
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1Cc1sc(nc1CC)C
• InChI: InChI=1S/C17H17N3OS2/c1-3-14-16(22-12(2)19-14)11-20-9-8-18-17(20)15-7-6-13(23-15)5-4-10-21/h6-9,21H,3,10-11H2,1-2H3
• InChIKey: GCOQHDGZWGNHBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.004271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9309015
• LogD (pH = 7.4): 3.1852493
• Log P: 3.1899798
• 摩尔折射率: 101.3971 cm^3
• 极化性: 35.619675 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.15
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6