4-{2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}benzamide

• ChemBase ID: 694446
• Molecular Formular: C20H17N5O
• Molecular Mass: 343.38188
• Monoisotopic Mass: 343.14331019
• SMILES: c1(c2c(n3nccc3)ccc(c2)C)n(c2ccc(C(=O)N)cc2)ccn1
• Canonical SMILES: Cc1ccc(c(c1)c1nccn1c1ccc(cc1)C(=O)N)n1cccn1
• InChI: InChI=1S/C20H17N5O/c1-14-3-8-18(25-11-2-9-23-25)17(13-14)20-22-10-12-24(20)16-6-4-15(5-7-16)19(21)26/h2-13H,1H3,(H2,21,26)
• InChIKey: BKBGYXVVLYFQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}benzamide
• IUPAC Traditional name: 4-{2-[5-methyl-2-(pyrazol-1-yl)phenyl]imidazol-1-yl}benzamide
• Synonyms: 4-{2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8804064
• LogD (pH = 7.4): 3.2041554
• Log P: 3.2110608
• Molar Refractivity: 121.5893 cm^3
• Polarizability: 39.383087 Å^3
• Polar Surface Area: 78.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.72
• LOG S: -4.88
• Polar Surface Area: 78.73 Å^2
• Rotatable Bonds: 4