N-methyl-3-phenyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 672816
• Molecular Formular: C19H17N7O
• Molecular Mass: 359.38458
• Monoisotopic Mass: 359.1494582
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccccc1)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H17N7O/c1-26(12-13-6-5-9-15(10-13)18-22-24-25-23-18)19(27)17-11-16(20-21-17)14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,20,21)(H,22,23,24,25)
• InChIKey: UMZRZLQCWUHNDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-phenyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-methyl-5-phenyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• Synonyms: N-methyl-3-phenyl-N-[3-(1H-tetrazol-5-yl)benzyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.291851
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4437165
• LogD (pH = 7.4): 0.9306248
• Log P: 2.5335321
• Molar Refractivity: 115.2337 cm^3
• Polarizability: 39.533325 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.48
• LOG S: -3.94
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 5