N-(2,3-dimethylphenyl)-N'-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanediamide

• ChemBase ID: 714914
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)CC(=O)Nc2c(c(ccc2)C)C)ccc1
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)C)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H20N6O2/c1-12-5-3-8-16(13(12)2)21-18(27)10-17(26)20-11-14-6-4-7-15(9-14)19-22-24-25-23-19/h3-9H,10-11H2,1-2H3,(H,20,26)(H,21,27)(H,22,23,24,25)
• InChIKey: NDIDIHMXXWADOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2918215
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4620525
• LogD (pH = 7.4): 0.9533419
• Log P: 2.551794
• Molar Refractivity: 116.0412 cm^3
• Polarizability: 38.561024 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.24
• LOG S: -2.92
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 6