methyl[(1-phenyl-1H-pyrazol-5-yl)methyl][1-(pyridin-2-yl)ethyl]amine

• ChemBase ID: 710121
• Molecular Formular: C18H20N4
• Molecular Mass: 292.3782
• Monoisotopic Mass: 292.16879666
• SMILES: c1(n(ncc1)c1ccccc1)CN(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C18H20N4/c1-15(18-10-6-7-12-19-18)21(2)14-17-11-13-20-22(17)16-8-4-3-5-9-16/h3-13,15H,14H2,1-2H3
• InChIKey: AXMWGSLAIMGXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-phenyl-1H-pyrazol-5-yl)methyl][1-(pyridin-2-yl)ethyl]amine
• IUPAC Traditional name: methyl[(2-phenylpyrazol-3-yl)methyl][1-(pyridin-2-yl)ethyl]amine
• Synonyms: N-methyl-N-[(1-phenyl-1H-pyrazol-5-yl)methyl]-1-pyridin-2-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9888768
• LogD (pH = 7.4): 3.019662
• Log P: 3.0774992
• Molar Refractivity: 89.2673 cm^3
• Polarizability: 35.04377 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.61
• LOG S: -1.25
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5