1-(4-{2-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}-2-methylphenyl)pyrrolidin-2-one

• ChemBase编号: 698938
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: c1(n(c2cc(c(N3C(=O)CCC3)cc2)C)ccn1)c1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1c1ccc(c(c1)C)N1CCCC1=O
• InChI: InChI=1S/C21H19N3O2S/c1-15-14-16(6-8-18(15)24-11-2-5-20(24)26)23-12-10-22-21(23)19-9-7-17(27-19)4-3-13-25/h6-10,12,14,25H,2,5,11,13H2,1H3
• InChIKey: RLGQTELEPVTIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}-2-methylphenyl)pyrrolidin-2-one
• IUPAC传统名: 1-(4-{2-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]imidazol-1-yl}-2-methylphenyl)pyrrolidin-2-one
• 别名: 1-(4-{2-[5-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-1H-imidazol-1-yl}-2-methylphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.003927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.063674
• LogD (pH = 7.4): 3.2170143
• Log P: 3.219463
• 摩尔折射率: 124.1452 cm^3
• 极化性: 40.984722 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: 3.77
• LOG S: -5.17
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5