N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 604124
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C16H19N3O2/c1-2-5-11-9-13(19-18-11)16(21)17-15-12-7-4-3-6-10(12)8-14(15)20/h3-4,6-7,9,14-15,20H,2,5,8H2,1H3,(H,17,21)(H,18,19)/t14-,15+/m0/s1
• InChIKey: OVPDPOAWWMBTLR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.787568
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7418692
• LogD (pH = 7.4): 1.7402822
• Log P: 1.7420157
• Molar Refractivity: 80.9723 cm^3
• Polarizability: 30.429932 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.73
• LOG S: -3.62
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4