4-{5-[1-(1H-indazol-6-yl)-1H-imidazol-2-yl]thiophen-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase ID: 740119
• Molecular Formular: C19H16N4OS
• Molecular Mass: 348.42154
• Monoisotopic Mass: 348.10448215
• SMILES: c1(n(c2cc3[nH]ncc3cc2)ccn1)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(s1)c1nccn1c1ccc2c(c1)[nH]nc2)(O)C
• InChI: InChI=1S/C19H16N4OS/c1-19(2,24)8-7-15-5-6-17(25-15)18-20-9-10-23(18)14-4-3-13-12-21-22-16(13)11-14/h3-6,9-12,24H,1-2H3,(H,21,22)
• InChIKey: CKMWVWADEKZGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[1-(1H-indazol-6-yl)-1H-imidazol-2-yl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-{5-[1-(1H-indazol-6-yl)imidazol-2-yl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• Synonyms: 4-{5-[1-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-thienyl}-2-methylbut-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.028292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2418652
• LogD (pH = 7.4): 3.395021
• Log P: 3.3974757
• Molar Refractivity: 117.3019 cm^3
• Polarizability: 39.399014 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.43
• LOG S: -5.52
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 4