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

• ChemBase编号: 757173
• 分子式: C17H13ClN2OS
• 平均质量: 328.81592
• 单一同位素质量: 328.04371173
• SMILES: c1(n(Cc2c(Cl)cccc2)ccn1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1Cc1ccccc1Cl
• InChI: InChI=1S/C17H13ClN2OS/c18-15-6-2-1-5-14(15)11-20-8-7-19-17(20)16-10-13(12-22-16)4-3-9-21/h1-2,5-8,10,12,21H,9,11H2
• InChIKey: VGMLQKNDKVBXTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0885725
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6744277
• LogD (pH = 7.4): 3.9110558
• Log P: 3.9153821
• 摩尔折射率: 97.7662 cm^3
• 极化性: 34.331722 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: 3.38
• LOG S: -4.48
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 5