3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}benzamide

• ChemBase ID: 436274
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCC2(CO)CCCC2)ccc1
• Canonical SMILES: OCC1(CCCC1)CNC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-10-15(2)22(21-14)17-7-5-6-16(11-17)18(24)20-12-19(13-23)8-3-4-9-19/h5-7,10-11,23H,3-4,8-9,12-13H2,1-2H3,(H,20,24)
• InChIKey: XXQMDJIXOFEFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}benzamide
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}benzamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.817806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2299423
• LogD (pH = 7.4): 2.2312398
• Log P: 2.2312565
• Molar Refractivity: 95.4528 cm^3
• Polarizability: 36.541786 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -3.76
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5