N-(4-phenylbutan-2-yl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 730301
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: c1(C(=O)NC(CCc2ccccc2)C)[nH]nnc1
• Canonical SMILES: CC(NC(=O)c1cnn[nH]1)CCc1ccccc1
• InChI: InChI=1S/C13H16N4O/c1-10(7-8-11-5-3-2-4-6-11)15-13(18)12-9-14-17-16-12/h2-6,9-10H,7-8H2,1H3,(H,15,18)(H,14,16,17)
• InChIKey: WMYBQSASYIJLPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-phenylbutan-2-yl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-(4-phenylbutan-2-yl)-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-(1-methyl-3-phenylpropyl)-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1587176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.681318
• LogD (pH = 7.4): 0.6537935
• Log P: 1.7651495
• Molar Refractivity: 70.3424 cm^3
• Polarizability: 26.06537 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -2.55
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5