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

• ChemBase ID: 863903
• Molecular Formular: C19H19N9O
• Molecular Mass: 389.41386
• Monoisotopic Mass: 389.17125627
• SMILES: n1(c(nnn1)N)CC(=O)NCc1nc(c([nH]1)c1ncccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)Cn1nnnc1N
• InChI: InChI=1S/C19H19N9O/c1-12-5-7-13(8-6-12)17-18(14-4-2-3-9-21-14)24-15(23-17)10-22-16(29)11-28-19(20)25-26-27-28/h2-9H,10-11H2,1H3,(H,22,29)(H,23,24)(H2,20,25,27)
• InChIKey: MMYTYUVRVDPELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.077633
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.0361215
• LogD (pH = 7.4): 1.0633837
• Log P: 1.0638236
• Molar Refractivity: 119.6964 cm^3
• Polarizability: 42.424717 Å^3
• Polar Surface Area: 140.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.48
• LOG S: -3.3
• Polar Surface Area: 140.29 Å^2
• Rotatable Bonds: 6