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

• ChemBase编号: 600723
• 分子式: C16H15N3OS2
• 平均质量: 329.4398
• 单一同位素质量: 329.06565412
• SMILES: n1(c(c2scc(c2)C#CCO)ncc1)C(c1nc(cs1)C)C
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1C(c1scc(n1)C)C
• InChI: InChI=1S/C16H15N3OS2/c1-11-9-22-16(18-11)12(2)19-6-5-17-15(19)14-8-13(10-21-14)4-3-7-20/h5-6,8-10,12,20H,7H2,1-2H3
• InChIKey: FGZVGYPVACKMLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.088568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5178018
• LogD (pH = 7.4): 2.7394862
• Log P: 2.743431
• 摩尔折射率: 96.5822 cm^3
• 极化性: 33.853714 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: 2.84
• LOG S: -4.03
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5