N-{[3-(dimethylamino)phenyl]methyl}-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 703972
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1cc(N(C)C)ccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cccc(c1)N(C)C)C(C)C
• InChI: InChI=1S/C18H26N4O/c1-6-22-17(11-16(20-22)13(2)3)18(23)19-12-14-8-7-9-15(10-14)21(4)5/h7-11,13H,6,12H2,1-5H3,(H,19,23)
• InChIKey: MWEIUBDMBSWZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(dimethylamino)phenyl]methyl}-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[3-(dimethylamino)phenyl]methyl}-2-ethyl-5-isopropylpyrazole-3-carboxamide
• Synonyms: N-[3-(dimethylamino)benzyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.393177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8909283
• LogD (pH = 7.4): 2.9587042
• Log P: 2.9596405
• Molar Refractivity: 106.3967 cm^3
• Polarizability: 35.276344 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.67
• LOG S: -3.77
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6