3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]butanamide

• ChemBase ID: 573642
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(CC(=O)N(C/C=C/c1ccccc1)CC)C
• Canonical SMILES: CCN(C(=O)CC(n1nc(c(c1C)C(=O)C)C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-6-24(14-10-13-20-11-8-7-9-12-20)21(27)15-16(2)25-18(4)22(19(5)26)17(3)23-25/h7-13,16H,6,14-15H2,1-5H3/b13-10+
• InChIKey: CLDBCACCVJMANG-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]butanamide
• IUPAC Traditional name: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]butanamide
• Synonyms: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.32417
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7522733
• LogD (pH = 7.4): 2.7528548
• Log P: 2.7528622
• Molar Refractivity: 121.6036 cm^3
• Polarizability: 41.612717 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.58
• LOG S: -4.94
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 8