4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide

• ChemBase ID: 753237
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)cc1
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1ccc(cc1)n1nc(cc1C)C)cccc2
• InChI: InChI=1S/C21H21N3O2/c1-13-11-14(2)24(23-13)17-9-7-15(8-10-17)21(26)22-20-18-6-4-3-5-16(18)12-19(20)25/h3-11,19-20,25H,12H2,1-2H3,(H,22,26)/t19-,20+/m0/s1
• InChIKey: QUUCWAQUXWLVAW-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.332614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6567912
• LogD (pH = 7.4): 2.6580894
• Log P: 2.6581059
• Molar Refractivity: 101.6909 cm^3
• Polarizability: 38.766506 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -4.06
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3