2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 722210
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: n1(nccc1)c1cc(CN(C(=O)CC2c3c(CC2)cccc3)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H23N3O/c1-24(16-17-6-4-8-20(14-17)25-13-5-12-23-25)22(26)15-19-11-10-18-7-2-3-9-21(18)19/h2-9,12-14,19H,10-11,15-16H2,1H3
• InChIKey: MHEWIMDAXKMSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8429213
• LogD (pH = 7.4): 3.8429778
• Log P: 3.8429785
• Molar Refractivity: 104.3441 cm^3
• Polarizability: 40.318768 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.62
• LOG S: -4.81
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5