N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 709153
• Molecular Formular: C21H19N5O
• Molecular Mass: 357.40846
• Monoisotopic Mass: 357.15896025
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)c2cc(n3nccc3)ccc2)cc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H19N5O/c1-16-22-11-13-25(16)19-8-6-17(7-9-19)15-23-21(27)18-4-2-5-20(14-18)26-12-3-10-24-26/h2-14H,15H2,1H3,(H,23,27)
• InChIKey: ZIHLRQWJNRXJMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-3-(pyrazol-1-yl)benzamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.202036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7918386
• LogD (pH = 7.4): 2.6098645
• Log P: 2.744083
• Molar Refractivity: 115.3965 cm^3
• Polarizability: 40.534924 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -4.25
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5