2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide

• ChemBase ID: 525486
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: c1(c(nc([nH]1)CNC(=O)CN1N=C(CC1)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: O=C(CN1CCC(=N1)C)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C22H24N6O/c1-15-6-8-17(9-7-15)21-22(18-5-3-4-11-23-18)26-19(25-21)13-24-20(29)14-28-12-10-16(2)27-28/h3-9,11H,10,12-14H2,1-2H3,(H,24,29)(H,25,26)
• InChIKey: CCBQHBGGYSYWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(3-methyl-4,5-dihydropyrazol-1-yl)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide
• Synonyms: 2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.082547
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7496332
• LogD (pH = 7.4): 1.7818627
• Log P: 1.7823653
• Molar Refractivity: 111.4737 cm^3
• Polarizability: 45.473087 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.35
• LOG S: -3.19
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 6