5-fluoro-3-methyl-2-[4-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)-1H-imidazol-5-yl]-1H-indole

• ChemBase ID: 570962
• Molecular Formular: C21H17FN6
• Molecular Mass: 372.3982832
• Monoisotopic Mass: 372.14987279
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2ncn[nH]2)[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)c1n(cnc1c1ccccc1)Cc1ncn[nH]1
• InChI: InChI=1S/C21H17FN6/c1-13-16-9-15(22)7-8-17(16)26-19(13)21-20(14-5-3-2-4-6-14)24-12-28(21)10-18-23-11-25-27-18/h2-9,11-12,26H,10H2,1H3,(H,23,25,27)
• InChIKey: YYZHVGDFYYVESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-methyl-2-[4-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)-1H-imidazol-5-yl]-1H-indole
• IUPAC Traditional name: 5-fluoro-3-methyl-2-[5-phenyl-3-(2H-1,2,4-triazol-3-ylmethyl)imidazol-4-yl]-1H-indole
• Synonyms: 5-fluoro-3-methyl-2-[4-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)-1H-imidazol-5-yl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.68748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5875304
• LogD (pH = 7.4): 3.7446764
• Log P: 3.7689445
• Molar Refractivity: 106.7101 cm^3
• Polarizability: 42.965534 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.69
• LOG S: -5.07
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 4