N-{[4-(aminomethyl)phenyl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase ID: 373425
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1(c(nnc1)CCC(=O)NCc1ccc(cc1)CN)C
• Canonical SMILES: NCc1ccc(cc1)CNC(=O)CCc1nncn1C
• InChI: InChI=1S/C14H19N5O/c1-19-10-17-18-13(19)6-7-14(20)16-9-12-4-2-11(8-15)3-5-12/h2-5,10H,6-9,15H2,1H3,(H,16,20)
• InChIKey: NVTNOZLBTLBYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(aminomethyl)phenyl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC Traditional name: N-{[4-(aminomethyl)phenyl]methyl}-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• Synonyms: N-[4-(aminomethyl)benzyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.386196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.655055
• LogD (pH = 7.4): -2.714775
• Log P: -0.66709733
• Molar Refractivity: 79.2646 cm^3
• Polarizability: 29.554605 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.91
• LOG S: -1.73
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6