N,1-diethyl-3,5-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 576606
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N(C/C=C/c1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1c(C)nn(c1C)CC)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-5-21(14-10-13-17-11-8-7-9-12-17)19(23)18-15(3)20-22(6-2)16(18)4/h7-13H,5-6,14H2,1-4H3/b13-10+
• InChIKey: QGJGGOMAWNSOCJ-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-diethyl-3,5-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N,1-diethyl-3,5-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]pyrazole-4-carboxamide
• Synonyms: N,1-diethyl-3,5-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0775795
• LogD (pH = 7.4): 3.0780287
• Log P: 3.0780344
• Molar Refractivity: 108.0028 cm^3
• Polarizability: 35.741463 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.2
• LOG S: -4.21
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6