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

• ChemBase编号: 461790
• 分子式: C21H18N2OS
• 平均质量: 346.44542
• 单一同位素质量: 346.11398421
• SMILES: c1(n(cnc1c1ccccc1)C1CC=CC1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1c(ncn1C1CC=CC1)c1ccccc1
• InChI: InChI=1S/C21H18N2OS/c24-12-6-7-16-13-19(25-14-16)21-20(17-8-2-1-3-9-17)22-15-23(21)18-10-4-5-11-18/h1-5,8-9,13-15,18,24H,10-12H2
• InChIKey: IQBLIJNTXLWXCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.089643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0601134
• LogD (pH = 7.4): 4.153809
• Log P: 4.1551766
• 摩尔折射率: 100.5549 cm^3
• 极化性: 40.95452 Å^3
• 极化表面积: 38.05 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: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.52
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 5