3-[1-(2-carbamoylethyl)-1H-pyrazol-4-yl]-N,N-diethylbenzamide

• ChemBase ID: 323612
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(cn(nc1)CCC(=O)N)c1cc(C(=O)N(CC)CC)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1cnn(c1)CCC(=O)N)CC
• InChI: InChI=1S/C17H22N4O2/c1-3-20(4-2)17(23)14-7-5-6-13(10-14)15-11-19-21(12-15)9-8-16(18)22/h5-7,10-12H,3-4,8-9H2,1-2H3,(H2,18,22)
• InChIKey: IESWPVZEKVVLRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-carbamoylethyl)-1H-pyrazol-4-yl]-N,N-diethylbenzamide
• IUPAC Traditional name: 3-[1-(2-carbamoylethyl)pyrazol-4-yl]-N,N-diethylbenzamide
• Synonyms: 3-[1-(3-amino-3-oxopropyl)-1H-pyrazol-4-yl]-N,N-diethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.963397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9679376
• LogD (pH = 7.4): 0.9679923
• Log P: 0.967993
• Molar Refractivity: 101.0728 cm^3
• Polarizability: 35.012463 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.26
• LOG S: -3.02
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 7