4-{2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}-1-(4-methylphenyl)pyrrolidin-2-one

• ChemBase编号: 560665
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: c1(n(C2CC(=O)N(C2)c2ccc(cc2)C)ccn1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1C1CC(=O)N(C1)c1ccc(cc1)C
• InChI: InChI=1S/C21H19N3O2S/c1-15-4-6-17(7-5-15)24-13-18(12-20(24)26)23-9-8-22-21(23)19-11-16(14-27-19)3-2-10-25/h4-9,11,14,18,25H,10,12-13H2,1H3
• InChIKey: RXHVWEXGAITMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}-1-(4-methylphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-{2-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]imidazol-1-yl}-1-(4-methylphenyl)pyrrolidin-2-one
• 别名: 4-{2-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-1H-imidazol-1-yl}-1-(4-methylphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.0885315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.762002
• LogD (pH = 7.4): 2.997592
• Log P: 3.0018919
• 摩尔折射率: 113.2684 cm^3
• 极化性: 40.301872 Å^3
• 极化表面积: 58.36 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: 2.48
• LOG S: -4.07
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5