3-(5-methyl-1H-pyrazol-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylpropanamide

• ChemBase ID: 703549
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: n1(nccc1C)CCC(=O)N(C/C=C/c1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)CCn1nccc1C)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-3-14-21(15-7-10-18-8-5-4-6-9-18)19(23)12-16-22-17(2)11-13-20-22/h4-11,13H,3,12,14-16H2,1-2H3/b10-7+
• InChIKey: VAUPAEGIUOEFHD-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-pyrazol-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylpropanamide
• IUPAC Traditional name: 3-(5-methylpyrazol-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylpropanamide
• Synonyms: 3-(5-methyl-1H-pyrazol-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylpropanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.1697872
• Log P: 3.169792
• Molar Refractivity: 106.7145 cm^3
• Polarizability: 36.11971 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1694074

供应商提供(Chembridge)

• Log P: 3.58
• LOG S: -4.53
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 8
• H Acceptors: 2
• H Donor: 0