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

• ChemBase编号: 599978
• 分子式: C22H17N3OS
• 平均质量: 371.45488
• 单一同位素质量: 371.10923318
• SMILES: c1(n(cnc1c1ccccc1)Cc1cnccc1)c1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)c1n(cnc1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C22H17N3OS/c26-13-5-9-19-10-11-20(27-19)22-21(18-7-2-1-3-8-18)24-16-25(22)15-17-6-4-12-23-14-17/h1-4,6-8,10-12,14,16,26H,13,15H2
• InChIKey: HKPPVUWNOJJUEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.007897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.53575
• LogD (pH = 7.4): 3.797475
• Log P: 3.8016365
• 摩尔折射率: 105.2649 cm^3
• 极化性: 43.251762 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: 2.56
• LOG S: -2.79
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6