N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 863733
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(n(ccn1)C)CN(C(=O)c1ccc(n2cnnc2)cc1)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)n1cnnc1)Cc1nccn1C
• InChI: InChI=1S/C17H20N6O/c1-3-9-22(11-16-18-8-10-21(16)2)17(24)14-4-6-15(7-5-14)23-12-19-20-13-23/h4-8,10,12-13H,3,9,11H2,1-2H3
• InChIKey: BHMGZYFTORLEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[(1-methylimidazol-2-yl)methyl]-N-propyl-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.30741134
• LogD (pH = 7.4): 0.8384648
• Log P: 0.856127
• Molar Refractivity: 104.1581 cm^3
• Polarizability: 34.899956 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: 0.25
• LOG S: -3.09
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6