N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 484140
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1)C
• InChI: InChI=1S/C19H25N3O2/c1-3-22-12-16(14(2)21-22)19(23)20-17-10-7-11-18(17)24-13-15-8-5-4-6-9-15/h4-6,8-9,12,17-18H,3,7,10-11,13H2,1-2H3,(H,20,23)/t17-,18-/m1/s1
• InChIKey: JMFZAEJWJQHWJY-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-ethyl-3-methylpyrazole-4-carboxamide
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.568222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.610862
• LogD (pH = 7.4): 2.6109962
• Log P: 2.6109982
• Molar Refractivity: 105.4151 cm^3
• Polarizability: 35.941376 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: 2.87
• LOG S: -4.04
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6