N-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}cyclobutanamine

• ChemBase ID: 390607
• Molecular Formular: C20H21N3
• Molecular Mass: 303.40084
• Monoisotopic Mass: 303.17354769
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CNC1CCC1
• Canonical SMILES: C1CC(C1)NCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H21N3/c1-2-5-15(6-3-1)16-9-11-17(12-10-16)20-18(14-22-23-20)13-21-19-7-4-8-19/h1-3,5-6,9-12,14,19,21H,4,7-8,13H2,(H,22,23)
• InChIKey: YNJNCQIFRWYXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}cyclobutanamine
• IUPAC Traditional name: N-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}cyclobutanamine
• Synonyms: N-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}cyclobutanamine

CALCULATED PROPERTIES

JChem

• Log P: 4.426213
• Molar Refractivity: 94.706 cm^3
• Polarizability: 39.253616 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.475592
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2413987
• LogD (pH = 7.4): 2.2677746

供应商提供(Chembridge)

• Log P: 4.21
• LOG S: -3.89
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 2