N-methyl-N-(quinolin-5-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 541114
• Molecular Formular: C19H16N6O
• Molecular Mass: 344.36994
• Monoisotopic Mass: 344.13855916
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(Cc2c3c(nccc3)ccc2)C)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1[nH]nnn1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C19H16N6O/c1-25(12-13-6-4-10-17-14(13)9-5-11-20-17)19(26)16-8-3-2-7-15(16)18-21-23-24-22-18/h2-11H,12H2,1H3,(H,21,22,23,24)
• InChIKey: GNRHGLGZZKHQTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(quinolin-5-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-methyl-N-(quinolin-5-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-methyl-N-(5-quinolinylmethyl)-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.20687
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2410305
• LogD (pH = 7.4): 0.831413
• Log P: 1.9456322
• Molar Refractivity: 110.8259 cm^3
• Polarizability: 38.395145 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.95
• LOG S: -2.52
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4