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

• ChemBase ID: 506178
• Molecular Formular: C18H14F2N2OS
• Molecular Mass: 344.3783664
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{1-[(2,6-difluoro-3-methylphenyl)methyl]-1H-imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol
• Synonyms: 3-{5-[1-(2,6-difluoro-3-methylbenzyl)-1H-imidazol-2-yl]-2-thienyl}prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.004274
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.986035
• LogD (pH = 7.4): 4.237877
• Log P: 4.2426023
• Molar Refractivity: 98.2195 cm^3
• Polarizability: 33.609978 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.59
• LOG S: -4.78
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5