3-(1-methyl-1H-pyrazol-4-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide

• ChemBase ID: 711260
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: n1n(cc(c1)CCC(=O)N(CC(C)C)C/C=C/c1ccccc1)C
• Canonical SMILES: CC(CN(C(=O)CCc1cnn(c1)C)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C20H27N3O/c1-17(2)15-23(13-7-10-18-8-5-4-6-9-18)20(24)12-11-19-14-21-22(3)16-19/h4-10,14,16-17H,11-13,15H2,1-3H3/b10-7+
• InChIKey: AZLBDCUASCAPCK-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-4-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide
• IUPAC Traditional name: N-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide
• Synonyms: N-isobutyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7024207
• LogD (pH = 7.4): 3.702523
• Log P: 3.7025244
• Molar Refractivity: 111.161 cm^3
• Polarizability: 37.961388 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.01
• LOG S: -4.14
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 8