5-amino-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 422391
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: c1(c(nc([nH]1)CNC(=O)c1cc([nH]n1)N)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C20H19N7O/c1-12-5-7-13(8-6-12)18-19(14-4-2-3-9-22-14)25-17(24-18)11-23-20(28)15-10-16(21)27-26-15/h2-10H,11H2,1H3,(H,23,28)(H,24,25)(H3,21,26,27)
• InChIKey: JIVUANHKTZIHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.734996
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.9312537
• LogD (pH = 7.4): 1.9567276
• Log P: 1.9590325
• Molar Refractivity: 106.4868 cm^3
• Polarizability: 42.138317 Å^3
• Polar Surface Area: 125.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.73
• LOG S: -3.4
• Polar Surface Area: 125.37 Å^2
• Rotatable Bonds: 5