4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase ID: 735968
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(c2nc([nH]n2)C)C)cc1
• Canonical SMILES: Cc1[nH]nc(n1)C(NC(=O)c1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C17H20N6O/c1-10-9-11(2)23(22-10)15-7-5-14(6-8-15)17(24)18-12(3)16-19-13(4)20-21-16/h5-9,12H,1-4H3,(H,18,24)(H,19,20,21)
• InChIKey: YQGXCADAJQGXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9293792
• LogD (pH = 7.4): 1.921244
• Log P: 1.9311069
• Molar Refractivity: 94.0554 cm^3
• Polarizability: 34.728146 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -2.82
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4