N-{[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]methyl}cyclopentanamine

• ChemBase ID: 315224
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c1(c2cc(c(cc2)OC)CNC2CCCC2)c[nH]nc1
• Canonical SMILES: COc1ccc(cc1CNC1CCCC1)c1c[nH]nc1
• InChI: InChI=1S/C16H21N3O/c1-20-16-7-6-12(14-10-18-19-11-14)8-13(16)9-17-15-4-2-3-5-15/h6-8,10-11,15,17H,2-5,9H2,1H3,(H,18,19)
• InChIKey: LNPSJOLLQCYQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]methyl}cyclopentanamine
• IUPAC Traditional name: N-{[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]methyl}cyclopentanamine
• Synonyms: N-[2-methoxy-5-(1H-pyrazol-4-yl)benzyl]cyclopentanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.691749
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48523483
• LogD (pH = 7.4): 0.64858776
• Log P: 2.6800346
• Molar Refractivity: 81.006 cm^3
• Polarizability: 32.481964 Å^3
• Polar Surface Area: 49.94 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: 3.0
• LOG S: -2.73
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 5