N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 392905
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-14(2)17-12-18(23(3)22-17)20(24)21-16-10-7-11-19(16)25-13-15-8-5-4-6-9-15/h4-6,8-9,12,14,16,19H,7,10-11,13H2,1-3H3,(H,21,24)/t16-,19-/m1/s1
• InChIKey: VUMPJALHFAAPBW-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.502391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4176373
• LogD (pH = 7.4): 3.4177125
• Log P: 3.4177136
• Molar Refractivity: 109.7454 cm^3
• Polarizability: 37.783062 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -3.91
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6