(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholin-2-yl)methanamine

• ChemBase ID: 569589
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1(ncc(c1)CN1CC(OCC1)CN)c1cc(ccc1)C
• Canonical SMILES: NCC1OCCN(C1)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C16H22N4O/c1-13-3-2-4-15(7-13)20-11-14(9-18-20)10-19-5-6-21-16(8-17)12-19/h2-4,7,9,11,16H,5-6,8,10,12,17H2,1H3
• InChIKey: RKZLLXQUBBBGCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholin-2-yl)methanamine
• IUPAC Traditional name: (4-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}morpholin-2-yl)methanamine
• Synonyms: 1-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholin-2-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7206209
• LogD (pH = 7.4): -0.45273536
• Log P: 1.5581653
• Molar Refractivity: 84.6981 cm^3
• Polarizability: 33.245136 Å^3
• Polar Surface Area: 56.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -1.01
• Polar Surface Area: 56.31 Å^2
• Rotatable Bonds: 4