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

• ChemBase ID: 862695
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)c2cc(Cn3nccc3)ccc2)cccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C22H21N5O/c1-17-23-11-13-27(17)21-9-3-2-7-20(21)15-24-22(28)19-8-4-6-18(14-19)16-26-12-5-10-25-26/h2-14H,15-16H2,1H3,(H,24,28)
• InChIKey: ILKAKQBUSJBYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8588632
• LogD (pH = 7.4): 2.676999
• Log P: 2.8105977
• Molar Refractivity: 130.5508 cm^3
• Polarizability: 41.609207 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -4.06
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6