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

• ChemBase ID: 396775
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: n1(c(=O)n(nc1CCC)c1cc(ccc1)C)CC(=O)NCC1(O)CCCCC1
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NCC1(O)CCCCC1)c1cccc(c1)C
• InChI: InChI=1S/C21H30N4O3/c1-3-8-18-23-25(17-10-7-9-16(2)13-17)20(27)24(18)14-19(26)22-15-21(28)11-5-4-6-12-21/h7,9-10,13,28H,3-6,8,11-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: LZNWILGDMITKSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.131632
• LogD (pH = 7.4): 3.131632
• Log P: 3.131632
• Molar Refractivity: 107.0053 cm^3
• Polarizability: 41.31075 Å^3
• Polar Surface Area: 85.24 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: 3.05
• LOG S: -4.62
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 7