5-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 748733
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: CC(c1ccc2c(c1)CCCC2)NC(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C16H19N3O2/c1-10(17-16(21)14-9-15(20)19-18-14)12-7-6-11-4-2-3-5-13(11)8-12/h6-10H,2-5H2,1H3,(H,17,21)(H2,18,19,20)
• InChIKey: NUQOKBVOVWUWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2-dihydropyrazole-3-carboxamide
• Synonyms: 5-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.957404
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2608327
• LogD (pH = 7.4): 0.6302635
• Log P: 1.8308328
• Molar Refractivity: 92.1794 cm^3
• Polarizability: 30.443886 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.41
• LOG S: -3.34
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 3