3-{4-[3-(dimethylamino)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide

• ChemBase ID: 861090
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(c(nn(c1C)CCC(=O)N)C)c1cc(N(C)C)ccc1
• Canonical SMILES: NC(=O)CCn1nc(c(c1C)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C16H22N4O/c1-11-16(12(2)20(18-11)9-8-15(17)21)13-6-5-7-14(10-13)19(3)4/h5-7,10H,8-9H2,1-4H3,(H2,17,21)
• InChIKey: FKUGBCGBSJKLHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[3-(dimethylamino)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide
• IUPAC Traditional name: 3-{4-[3-(dimethylamino)phenyl]-3,5-dimethylpyrazol-1-yl}propanamide
• Synonyms: 3-{4-[3-(dimethylamino)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.34034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2690256
• LogD (pH = 7.4): 1.3935219
• Log P: 1.39536
• Molar Refractivity: 96.8736 cm^3
• Polarizability: 33.172684 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.01
• LOG S: -3.0
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5