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

• ChemBase ID: 781525
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1cc(Cn2nc(cc2C)C)ccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C17H20N6O2/c1-10-7-11(2)23(22-10)9-13-5-4-6-14(8-13)16(24)18-12(3)15-19-17(25)21-20-15/h4-8,12H,9H2,1-3H3,(H,18,24)(H2,19,20,21,25)
• InChIKey: HWMXRSOZDMNKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.382454
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2377698
• LogD (pH = 7.4): 1.2013958
• Log P: 1.2410617
• Molar Refractivity: 104.3907 cm^3
• Polarizability: 34.59948 Å^3
• Polar Surface Area: 100.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.07
• LOG S: -3.05
• Polar Surface Area: 108.46 Å^2
• Rotatable Bonds: 5