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

• ChemBase ID: 765574
• Molecular Formular: C18H21ClN6O2
• Molecular Mass: 388.85134
• Monoisotopic Mass: 388.14145162
• SMILES: n1(c(=O)n(nc1CCC)c1ccc(cc1)Cl)CC(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NCc1n[nH]c(c1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN6O2/c1-3-4-16-23-25(15-7-5-13(19)6-8-15)18(27)24(16)11-17(26)20-10-14-9-12(2)21-22-14/h5-9H,3-4,10-11H2,1-2H3,(H,20,26)(H,21,22)
• InChIKey: KUVKHYGTSDWMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.74918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4988434
• LogD (pH = 7.4): 2.4990046
• Log P: 2.4990084
• Molar Refractivity: 102.5003 cm^3
• Polarizability: 38.689125 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -4.43
• Polar Surface Area: 97.6 Å^2
• Rotatable Bonds: 7