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

• ChemBase ID: 358132
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1c(nn(c1)C)C)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NCc1cn(nc1C)C
• InChI: InChI=1S/C19H24N6O2/c1-14-17(12-23(3)21-14)11-20-18(26)13-25-19(27)24(15(2)22-25)10-9-16-7-5-4-6-8-16/h4-8,12H,9-11,13H2,1-3H3,(H,20,26)
• InChIKey: MKVBRUQRXADZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9024515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0783416
• LogD (pH = 7.4): 1.0790392
• Log P: 1.0790482
• Molar Refractivity: 113.2376 cm^3
• Polarizability: 38.556057 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.65
• LOG S: -2.64
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 7