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

• ChemBase编号: 604273
• 分子式: C19H13N3OS2
• 平均质量: 363.45602
• 单一同位素质量: 363.05000405
• SMILES: c1(n(c2cc(c3ncsc3)ccc2)ccn1)c1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1c1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H13N3OS2/c23-10-2-5-16-6-7-18(25-16)19-20-8-9-22(19)15-4-1-3-14(11-15)17-12-24-13-21-17/h1,3-4,6-9,11-13,23H,10H2
• InChIKey: SXIPOVHADOAADR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.003927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9132962
• LogD (pH = 7.4): 4.0666814
• Log P: 4.069131
• 摩尔折射率: 118.2024 cm^3
• 极化性: 40.117424 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: 5.05
• LOG S: -6.16
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5