2-(methylamino)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase ID: 843006
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1(ncc(c1)CCNC(=O)CNC)c1ccccc1
• Canonical SMILES: CNCC(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C14H18N4O/c1-15-10-14(19)16-8-7-12-9-17-18(11-12)13-5-3-2-4-6-13/h2-6,9,11,15H,7-8,10H2,1H3,(H,16,19)
• InChIKey: CNRNANBYOPJMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(methylamino)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
• Synonyms: N~2~-methyl-N~1~-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.543099
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.170431
• LogD (pH = 7.4): -0.6139356
• Log P: 0.80079114
• Molar Refractivity: 75.2262 cm^3
• Polarizability: 29.349733 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.51
• LOG S: -1.52
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6