N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 485842
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1nnn[nH]1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C17H21N7O/c1-17(2,3)14-9-11(18-19-14)10-24(4)16(25)13-8-6-5-7-12(13)15-20-22-23-21-15/h5-9H,10H2,1-4H3,(H,18,19)(H,20,21,22,23)
• InChIKey: JMXHUDFONJCAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.135564
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2418187
• LogD (pH = 7.4): 0.82889014
• Log P: 2.2593956
• Molar Refractivity: 108.7634 cm^3
• Polarizability: 35.87931 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: 0.87
• LOG S: -2.42
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 5