N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 744513
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C19H17N3O2/c23-17-11-14-3-1-2-4-15(14)18(17)21-19(24)13-7-5-12(6-8-13)16-9-10-20-22-16/h1-10,17-18,23H,11H2,(H,20,22)(H,21,24)/t17-,18+/m0/s1
• InChIKey: YZZYMEFULANCJI-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.150437
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5784667
• LogD (pH = 7.4): 2.5786138
• Log P: 2.5786157
• Molar Refractivity: 92.0396 cm^3
• Polarizability: 35.926594 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.79
• LOG S: -3.06
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3