2-methyl-4-(5-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}thiophen-2-yl)but-3-yn-2-ol

• ChemBase ID: 359627
• Molecular Formular: C21H19N5OS
• Molecular Mass: 389.47346
• Monoisotopic Mass: 389.13103125
• SMILES: c1(n(c2ccc(c3nnc([nH]3)C)cc2)ccn1)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)n1ccnc1c1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C21H19N5OS/c1-14-23-19(25-24-14)15-4-6-16(7-5-15)26-13-12-22-20(26)18-9-8-17(28-18)10-11-21(2,3)27/h4-9,12-13,27H,1-3H3,(H,23,24,25)
• InChIKey: HEYKUMLQZPELBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(5-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}thiophen-2-yl)but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-(5-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]imidazol-2-yl}thiophen-2-yl)but-3-yn-2-ol
• Synonyms: 2-methyl-4-(5-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-2-thienyl)but-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.682934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9858217
• LogD (pH = 7.4): 3.140523
• Log P: 3.1433272
• Molar Refractivity: 140.0001 cm^3
• Polarizability: 43.03829 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.23
• LOG S: -4.8
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5