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

• ChemBase编号: 677125
• 分子式: C20H17N3OS
• 平均质量: 347.43348
• 单一同位素质量: 347.10923318
• SMILES: c1(c2sc(C#CCO)cc2)n(ccn1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H17N3OS/c24-13-3-4-16-7-8-19(25-16)20-21-10-12-23(20)11-9-15-14-22-18-6-2-1-5-17(15)18/h1-2,5-8,10,12,14,22,24H,9,11,13H2
• InChIKey: DRVWMEHTWJLJGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.003967
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5599568
• LogD (pH = 7.4): 3.8260818
• Log P: 3.8312001
• 摩尔折射率: 108.587 cm^3
• 极化性: 39.456844 Å^3
• 极化表面积: 53.84 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: 2
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.58
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6