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

• ChemBase ID: 600914
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: N([C@@H]1c2c(C[C@H]1O)cccc2)C(=O)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1cccc(c1)c1c[nH]nc1)cccc2
• InChI: InChI=1S/C19H17N3O2/c23-17-9-13-4-1-2-7-16(13)18(17)22-19(24)14-6-3-5-12(8-14)15-10-20-21-11-15/h1-8,10-11,17-18,23H,9H2,(H,20,21)(H,22,24)/t17-,18-/m1/s1
• InChIKey: CSUPICUHXAIQPL-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088516
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1926825
• LogD (pH = 7.4): 2.192764
• Log P: 2.1927652
• Molar Refractivity: 92.4116 cm^3
• Polarizability: 35.92706 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: 1.95
• LOG S: -3.19
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3