N-[(2-methoxyphenyl)methyl]-N-propyl-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 542791
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)CCC)ncn[nH]1
• Canonical SMILES: CCCN(C(=O)c1ncn[nH]1)Cc1ccccc1OC
• InChI: InChI=1S/C14H18N4O2/c1-3-8-18(14(19)13-15-10-16-17-13)9-11-6-4-5-7-12(11)20-2/h4-7,10H,3,8-9H2,1-2H3,(H,15,16,17)
• InChIKey: KWVZKCBRLLRTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-N-propyl-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-(2-methoxybenzyl)-N-propyl-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.160358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6290348
• LogD (pH = 7.4): 0.6022884
• Log P: 1.7125797
• Molar Refractivity: 77.6169 cm^3
• Polarizability: 28.59442 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -2.72
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6