3-ethyl-1-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 847792
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(n(nc(c1)CC)C)C(=O)N(C/C=C/c1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(nn1C)CC)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-4-13-22(14-9-12-16-10-7-6-8-11-16)19(23)18-15-17(5-2)20-21(18)3/h6-12,15H,4-5,13-14H2,1-3H3/b12-9+
• InChIKey: XKMCRWQZNRWPDW-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-ethyl-2-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylpyrazole-3-carboxamide
• Synonyms: 3-ethyl-1-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.664631
• LogD (pH = 7.4): 3.6647234
• Log P: 3.6647246
• Molar Refractivity: 107.1329 cm^3
• Polarizability: 35.82246 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.46
• LOG S: -4.43
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7