2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 839467
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n1(nc(cc1C)C)C(C(=O)NCc1ccc(n2ncnc2)cc1)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H20N6O/c1-12-8-13(2)23(21-12)14(3)17(24)19-9-15-4-6-16(7-5-15)22-11-18-10-20-22/h4-8,10-11,14H,9H2,1-3H3,(H,19,24)
• InChIKey: UDOKOVYNVRBTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3168371
• LogD (pH = 7.4): 1.3192594
• Log P: 1.3192904
• Molar Refractivity: 104.1484 cm^3
• Polarizability: 35.017944 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.68
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5