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

• ChemBase ID: 789828
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)CC2NCCOC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cn1nc(cc1C)C)CC1COCCN1
• InChI: InChI=1S/C18H24N4O2/c1-13-9-14(2)22(21-13)11-15-3-5-16(6-4-15)20-18(23)10-17-12-24-8-7-19-17/h3-6,9,17,19H,7-8,10-12H2,1-2H3,(H,20,23)
• InChIKey: ICCWWURUMJNPCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.209951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0102888
• LogD (pH = 7.4): 0.7089303
• Log P: 1.2809508
• Molar Refractivity: 105.7566 cm^3
• Polarizability: 35.750114 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -1.99
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5