4-chloro-N,N-diethyl-3-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamido]benzamide

• ChemBase ID: 461926
• Molecular Formular: C15H18ClN5O3
• Molecular Mass: 351.78812
• Monoisotopic Mass: 351.10981714
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)Nc1cc(C(=O)N(CC)CC)ccc1Cl
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)Cc1n[nH]c(=O)[nH]1)Cl)CC
• InChI: InChI=1S/C15H18ClN5O3/c1-3-21(4-2)14(23)9-5-6-10(16)11(7-9)17-13(22)8-12-18-15(24)20-19-12/h5-7H,3-4,8H2,1-2H3,(H,17,22)(H2,18,19,20,24)
• InChIKey: HPVPBOYEIWXLPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-diethyl-3-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamido]benzamide
• IUPAC Traditional name: 4-chloro-N,N-diethyl-3-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamido]benzamide
• Synonyms: 4-chloro-N,N-diethyl-3-{[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2309065
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3815793
• LogD (pH = 7.4): 1.3273258
• Log P: 1.3823249
• Molar Refractivity: 90.9608 cm^3
• Polarizability: 33.4564 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.13
• LOG S: -2.97
• Polar Surface Area: 110.95 Å^2
• Rotatable Bonds: 6