[2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}morpholin-2-yl)ethyl]dimethylamine

• ChemBase ID: 665806
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(OCC2)CCN(C)C)ccc1
• Canonical SMILES: CN(CCC1OCCN(C1)Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H30N4O/c1-16-12-17(2)24(21-16)19-7-5-6-18(13-19)14-23-10-11-25-20(15-23)8-9-22(3)4/h5-7,12-13,20H,8-11,14-15H2,1-4H3
• InChIKey: BAZSFEWFTWSRJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}morpholin-2-yl)ethyl]dimethylamine
• IUPAC Traditional name: [2-(4-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}morpholin-2-yl)ethyl]dimethylamine
• Synonyms: (2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-2-morpholinyl}ethyl)dimethylamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.33
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 2.94

JChem

• Molar Refractivity: 104.3328 cm^3
• Polarizability: 40.542786 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8789248
• LogD (pH = 7.4): -0.010932388
• Log P: 2.2512634