3-{4-[2-(dimethylamino)phenyl]-1H-pyrazol-1-yl}propanamide

• ChemBase ID: 698653
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c1(c2c(N(C)C)cccc2)cn(nc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1ncc(c1)c1ccccc1N(C)C
• InChI: InChI=1S/C14H18N4O/c1-17(2)13-6-4-3-5-12(13)11-9-16-18(10-11)8-7-14(15)19/h3-6,9-10H,7-8H2,1-2H3,(H2,15,19)
• InChIKey: SMMOLYROSHRVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(dimethylamino)phenyl]-1H-pyrazol-1-yl}propanamide
• IUPAC Traditional name: 3-{4-[2-(dimethylamino)phenyl]pyrazol-1-yl}propanamide
• Synonyms: 3-{4-[2-(dimethylamino)phenyl]-1H-pyrazol-1-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.084427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0017494
• LogD (pH = 7.4): 1.0635804
• Log P: 1.0644286
• Molar Refractivity: 87.1324 cm^3
• Polarizability: 29.645592 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: 1.09
• LOG S: -2.02
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5