N-(3-hydroxypropyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide

• ChemBase ID: 418594
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)OC)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cn1c(nn(c1=O)c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C20H22N4O4/c1-28-17-10-8-16(9-11-17)24-20(27)23(14-18(26)21-12-5-13-25)19(22-24)15-6-3-2-4-7-15/h2-4,6-11,25H,5,12-14H2,1H3,(H,21,26)
• InChIKey: MXCJHWCRNMCGBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetamide
• Synonyms: N-(3-hydroxypropyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.737584
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5065298
• LogD (pH = 7.4): 1.5065298
• Log P: 1.5065298
• Molar Refractivity: 103.8315 cm^3
• Polarizability: 39.494 Å^3
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.82
• LOG S: -2.6
• Polar Surface Area: 98.38 Å^2
• Rotatable Bonds: 8