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

• ChemBase ID: 647943
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: n1n(cc(c1)CNC(=O)CC1c2c(CC1)cccc2)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C18H23N3O/c1-2-9-21-13-14(12-20-21)11-19-18(22)10-16-8-7-15-5-3-4-6-17(15)16/h3-6,12-13,16H,2,7-11H2,1H3,(H,19,22)
• InChIKey: JWMXIAISNIUZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.610101
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8405993
• LogD (pH = 7.4): 2.8406734
• Log P: 2.8406744
• Molar Refractivity: 99.2617 cm^3
• Polarizability: 33.6214 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.72
• LOG S: -3.69
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6