N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-N-propyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 370812
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1nnn(c1)c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C17H20N6O/c1-3-10-22(13-16-18-9-11-21(16)2)17(24)15-12-23(20-19-15)14-7-5-4-6-8-14/h4-9,11-12H,3,10,13H2,1-2H3
• InChIKey: JGZLKZVCOTYLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-N-propyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(1-methylimidazol-2-yl)methyl]-1-phenyl-N-propyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-N-propyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5956384
• LogD (pH = 7.4): 2.1265476
• Log P: 2.1442072
• Molar Refractivity: 92.3402 cm^3
• Polarizability: 34.90442 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.87
• LOG S: -2.31
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6