2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide

• ChemBase ID: 675897
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1[nH]c(cc1CNC(=O)CC1c2c(CC1)cccc2)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H21N3O2/c1-22-11-15-9-14(19-20-15)10-18-17(21)8-13-7-6-12-4-2-3-5-16(12)13/h2-5,9,13H,6-8,10-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: KGAVEEQOOGSLKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.778933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7148792
• LogD (pH = 7.4): 1.7148994
• Log P: 1.7149177
• Molar Refractivity: 85.6955 cm^3
• Polarizability: 32.54901 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: 1.43
• LOG S: -2.6
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6