1-[3-({3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase ID: 656553
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(C(=O)N2C(C=CC2)C(C)C)n[nH]c(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: CC(C1C=CCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C20H23N3O3/c1-13(2)19-8-5-9-23(19)20(25)18-11-16(21-22-18)12-26-17-7-4-6-15(10-17)14(3)24/h4-8,10-11,13,19H,9,12H2,1-3H3,(H,21,22)
• InChIKey: SYROFVFXXDCOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-(3-{[5-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-2H-pyrazol-3-yl]methoxy}phenyl)ethanone
• Synonyms: 1-[3-({3-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.069116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6654713
• LogD (pH = 7.4): 2.6645772
• Log P: 2.665484
• Molar Refractivity: 101.3653 cm^3
• Polarizability: 37.748707 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.84
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6