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

• ChemBase ID: 663077
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)Cc1cn(nc1c1ccccc1)C)C
• InChI: InChI=1S/C19H28N4O/c1-21(2)10-9-18-15-23(11-12-24-18)14-17-13-22(3)20-19(17)16-7-5-4-6-8-16/h4-8,13,18H,9-12,14-15H2,1-3H3
• InChIKey: XRSOJCMZBWMNLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]morpholin-2-yl}ethyl)amine
• Synonyms: N,N-dimethyl-2-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-morpholinyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8170125
• LogD (pH = 7.4): 0.04052664
• Log P: 2.2954493
• Molar Refractivity: 109.8975 cm^3
• Polarizability: 39.476746 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -1.5
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5