2-{[2-(2,5-difluorophenyl)-1H-imidazol-1-yl]methyl}-3-(thiophen-2-yl)propan-1-ol

• ChemBase ID: 840257
• Molecular Formular: C17H16F2N2OS
• Molecular Mass: 334.3835464
• Monoisotopic Mass: 334.09514058
• SMILES: c1(c2c(ccc(c2)F)F)n(CC(Cc2sccc2)CO)ccn1
• Canonical SMILES: OCC(Cn1ccnc1c1cc(F)ccc1F)Cc1cccs1
• InChI: InChI=1S/C17H16F2N2OS/c18-13-3-4-16(19)15(9-13)17-20-5-6-21(17)10-12(11-22)8-14-2-1-7-23-14/h1-7,9,12,22H,8,10-11H2
• InChIKey: AVRHBZXBALHYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2,5-difluorophenyl)-1H-imidazol-1-yl]methyl}-3-(thiophen-2-yl)propan-1-ol
• IUPAC Traditional name: 2-{[2-(2,5-difluorophenyl)imidazol-1-yl]methyl}-3-(thiophen-2-yl)propan-1-ol
• Synonyms: 3-[2-(2,5-difluorophenyl)-1H-imidazol-1-yl]-2-(2-thienylmethyl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.408953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3723197
• LogD (pH = 7.4): 3.7212558
• Log P: 3.7290614
• Molar Refractivity: 96.7579 cm^3
• Polarizability: 32.850975 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -4.0
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 6