N-{2-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetamido]-4-methylphenyl}pentanamide

• ChemBase ID: 728268
• Molecular Formular: C15H21N7O2
• Molecular Mass: 331.37294
• Monoisotopic Mass: 331.17567295
• SMILES: n1(c(nnn1)N)CC(=O)Nc1c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)Cn1nnnc1N)C
• InChI: InChI=1S/C15H21N7O2/c1-3-4-5-13(23)17-11-7-6-10(2)8-12(11)18-14(24)9-22-15(16)19-20-21-22/h6-8H,3-5,9H2,1-2H3,(H,17,23)(H,18,24)(H2,16,19,21)
• InChIKey: UCEFZUQTDQQBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetamido]-4-methylphenyl}pentanamide
• IUPAC Traditional name: N-{2-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetamido]-4-methylphenyl}pentanamide
• Synonyms: N-(2-{[(5-amino-1H-tetrazol-1-yl)acetyl]amino}-4-methylphenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.182033
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4611253
• LogD (pH = 7.4): 1.461119
• Log P: 1.4611259
• Molar Refractivity: 105.8033 cm^3
• Polarizability: 33.23634 Å^3
• Polar Surface Area: 127.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.14
• LOG S: -2.59
• Polar Surface Area: 127.82 Å^2
• Rotatable Bonds: 7