N-(carbamoylmethyl)-2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide

• ChemBase ID: 574428
• Molecular Formular: C16H14ClN5O4
• Molecular Mass: 375.76646
• Monoisotopic Mass: 375.07343163
• SMILES: n1(c(nn(c1=O)c1ccc(cc1)Cl)c1occc1)CC(=O)NCC(=O)N
• Canonical SMILES: O=C(Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccco1)NCC(=O)N
• InChI: InChI=1S/C16H14ClN5O4/c17-10-3-5-11(6-4-10)22-16(25)21(9-14(24)19-8-13(18)23)15(20-22)12-2-1-7-26-12/h1-7H,8-9H2,(H2,18,23)(H,19,24)
• InChIKey: ADKQAZLBJIKVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamoylmethyl)-2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
• IUPAC Traditional name: N-(carbamoylmethyl)-2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-1,2,4-triazol-4-yl]acetamide
• Synonyms: N~2~-{[1-(4-chlorophenyl)-3-(2-furyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.286126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62967473
• LogD (pH = 7.4): 0.6296254
• Log P: 0.6296754
• Molar Refractivity: 91.3131 cm^3
• Polarizability: 34.626614 Å^3
• Polar Surface Area: 121.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.53
• LOG S: -2.8
• Polar Surface Area: 125.15 Å^2
• Rotatable Bonds: 6