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

• ChemBase编号: 841586
• 分子式: C17H13F3N2O2S
• 平均质量: 366.3575296
• 单一同位素质量: 366.06498333
• SMILES: c1(c(C(F)(F)F)oc(c1)C)Cn1c(c2scc(c2)C#CCO)ncc1
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1Cc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C17H13F3N2O2S/c1-11-7-13(15(24-11)17(18,19)20)9-22-5-4-21-16(22)14-8-12(10-25-14)3-2-6-23/h4-5,7-8,10,23H,6,9H2,1H3
• InChIKey: VPKGZCHOACENFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1H-imidazol-2-yl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-(1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}imidazol-2-yl)thiophen-3-yl]prop-2-yn-1-ol
• 别名: 3-[5-(1-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-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): 3.208144
• LogD (pH = 7.4): 3.4446702
• Log P: 3.448994
• 摩尔折射率: 96.4757 cm^3
• 极化性: 32.28175 Å^3
• 极化表面积: 51.19 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: 3.38
• LOG S: -4.76
• 极化表面积: 51.19 Å^2
• 可自由旋转的化学键: 6