N-(2,3-dihydro-1H-inden-2-yl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 547548
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O/c1-2-5-13-10-15(19-18-13)16(20)17-14-8-11-6-3-4-7-12(11)9-14/h3-4,6-7,10,14H,2,5,8-9H2,1H3,(H,17,20)(H,18,19)
• InChIKey: QFIZHAVJTOXENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.794104
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6608644
• LogD (pH = 7.4): 2.6593041
• Log P: 2.661012
• Molar Refractivity: 79.7648 cm^3
• Polarizability: 29.805435 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.27
• LOG S: -3.1
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4