(4-{[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]methyl}morpholin-2-yl)methanamine

• ChemBase ID: 741098
• Molecular Formular: C17H23ClN4O2
• Molecular Mass: 350.84312
• Monoisotopic Mass: 350.15095368
• SMILES: c1(c(n(nc1C)C)Oc1ccc(Cl)cc1)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1c(C)nn(c1Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H23ClN4O2/c1-12-16(11-22-7-8-23-15(9-19)10-22)17(21(2)20-12)24-14-5-3-13(18)4-6-14/h3-6,15H,7-11,19H2,1-2H3
• InChIKey: DSJNXKOXQQYQES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]methyl}morpholin-2-yl)methanamine
• IUPAC Traditional name: (4-{[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl}morpholin-2-yl)methanamine
• Synonyms: 1-(4-{[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]methyl}morpholin-2-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4127833
• LogD (pH = 7.4): -0.29554844
• Log P: 1.7117785
• Molar Refractivity: 105.089 cm^3
• Polarizability: 36.921955 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -2.28
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5