3-(5-{1-[(2,6-difluoro-3-methylphenyl)methyl]-1H-imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 506178
• 分子式: C18H14F2N2OS
• 平均质量: 344.3783664
• 单一同位素质量: 344.07949052
• SMILES: c1(Cn2c(c3sc(C#CCO)cc3)ncc2)c(c(ccc1F)C)F
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1Cc1c(F)ccc(c1F)C
• InChI: InChI=1S/C18H14F2N2OS/c1-12-4-6-15(19)14(17(12)20)11-22-9-8-21-18(22)16-7-5-13(24-16)3-2-10-23/h4-9,23H,10-11H2,1H3
• InChIKey: KPAIGYNBHOIXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[(2,6-difluoro-3-methylphenyl)methyl]-1H-imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-{5-[1-(2,6-difluoro-3-methylbenzyl)-1H-imidazol-2-yl]-2-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.004274
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.986035
• LogD (pH = 7.4): 4.237877
• Log P: 4.2426023
• 摩尔折射率: 98.2195 cm^3
• 极化性: 33.609978 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: 3.59
• LOG S: -4.78
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 5