N-{[2-methoxy-5-(1H-pyrazol-3-yl)phenyl]methyl}cyclopentanamine

• ChemBase ID: 777444
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1c(c2cc(c(cc2)OC)CNC2CCCC2)cc[nH]1
• Canonical SMILES: COc1ccc(cc1CNC1CCCC1)c1cc[nH]n1
• InChI: InChI=1S/C16H21N3O/c1-20-16-7-6-12(15-8-9-18-19-15)10-13(16)11-17-14-4-2-3-5-14/h6-10,14,17H,2-5,11H2,1H3,(H,18,19)
• InChIKey: QKKZLAMESJJAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-methoxy-5-(1H-pyrazol-3-yl)phenyl]methyl}cyclopentanamine
• IUPAC Traditional name: N-{[2-methoxy-5-(1H-pyrazol-3-yl)phenyl]methyl}cyclopentanamine
• Synonyms: N-[2-methoxy-5-(1H-pyrazol-3-yl)benzyl]cyclopentanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.870255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09336216
• LogD (pH = 7.4): 1.0683634
• Log P: 3.0658848
• Molar Refractivity: 80.634 cm^3
• Polarizability: 32.480755 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: 3.21
• LOG S: -2.91
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 5