3-{5-[1-(quinolin-3-yl)-1H-imidazol-2-yl]thiophen-3-yl}prop-2-yn-1-ol

• ChemBase编号: 779813
• 分子式: C19H13N3OS
• 平均质量: 331.39102
• 单一同位素质量: 331.07793305
• SMILES: c1(n(c2cc3c(nc2)cccc3)ccn1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1c1cnc2c(c1)cccc2
• InChI: InChI=1S/C19H13N3OS/c23-9-3-4-14-10-18(24-13-14)19-20-7-8-22(19)16-11-15-5-1-2-6-17(15)21-12-16/h1-2,5-8,10-13,23H,9H2
• InChIKey: SHAKHKGZUQBDKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.088518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2345803
• LogD (pH = 7.4): 3.3999517
• Log P: 3.4024775
• 摩尔折射率: 112.367 cm^3
• 极化性: 38.032825 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.86
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4