2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase ID: 588699
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-27-19-10-8-16(9-11-19)22-18(14-24-25-22)13-23-21(26)12-17-7-6-15-4-2-3-5-20(15)17/h2-5,8-11,14,17H,6-7,12-13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: JJHRFHBUCPGSAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.482034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7129416
• LogD (pH = 7.4): 3.7130706
• Log P: 3.7130723
• Molar Refractivity: 106.0005 cm^3
• Polarizability: 41.66106 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.26
• LOG S: -4.62
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6