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

• ChemBase ID: 653204
• Molecular Formular: C20H18FN3O3
• Molecular Mass: 367.3736232
• Monoisotopic Mass: 367.13321967
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C20H18FN3O3/c21-15-7-3-4-8-18(15)27-11-13-10-16(24-23-13)20(26)22-19-14-6-2-1-5-12(14)9-17(19)25/h1-8,10,17,19,25H,9,11H2,(H,22,26)(H,23,24)/t17-,19+/m0/s1
• InChIKey: OLJUQFXEFZIBRK-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101986
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.560788
• LogD (pH = 7.4): 2.5525649
• Log P: 2.5608952
• Molar Refractivity: 98.0731 cm^3
• Polarizability: 36.79354 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.04
• LOG S: -2.77
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5