4-{5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-imidazol-2-yl]thiophen-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase ID: 837608
• Molecular Formular: C21H20N2OS
• Molecular Mass: 348.4613
• Monoisotopic Mass: 348.12963427
• SMILES: c1(n(C2Cc3c(C2)cccc3)ccn1)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(s1)c1nccn1C1Cc2c(C1)cccc2)(O)C
• InChI: InChI=1S/C21H20N2OS/c1-21(2,24)10-9-18-7-8-19(25-18)20-22-11-12-23(20)17-13-15-5-3-4-6-16(15)14-17/h3-8,11-12,17,24H,13-14H2,1-2H3
• InChIKey: MZOQGQQXHDLVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-imidazol-2-yl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-{5-[1-(2,3-dihydro-1H-inden-2-yl)imidazol-2-yl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• Synonyms: 4-{5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-imidazol-2-yl]-2-thienyl}-2-methylbut-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2701
• LogD (pH = 7.4): 4.524452
• Log P: 4.5292454
• Molar Refractivity: 109.5373 cm^3
• Polarizability: 38.95766 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.22
• LOG S: -5.34
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4