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

• ChemBase ID: 580515
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)c1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C18H24N4O2/c1-20(2)11-8-17-14-21(12-13-24-17)18(23)15-4-6-16(7-5-15)22-10-3-9-19-22/h3-7,9-10,17H,8,11-14H2,1-2H3
• InChIKey: RSTJYTJHITXMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9849209
• LogD (pH = 7.4): -0.45780438
• Log P: 1.2769276
• Molar Refractivity: 94.9207 cm^3
• Polarizability: 36.457993 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.76
• LOG S: -2.09
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4