2-[benzyl(methyl)amino]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 722719
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: C1(C(=O)NCc2cn(nc2)CC)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H28N4O/c1-3-28-18-20(16-26-28)15-25-23(29)24(13-21-11-7-8-12-22(21)14-24)27(2)17-19-9-5-4-6-10-19/h4-12,16,18H,3,13-15,17H2,1-2H3,(H,25,29)
• InChIKey: GUSSSWAVCFPRHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[benzyl(methyl)amino]-N-[(1-ethylpyrazol-4-yl)methyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[benzyl(methyl)amino]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.239802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0509026
• LogD (pH = 7.4): 2.8248048
• Log P: 3.6594374
• Molar Refractivity: 128.056 cm^3
• Polarizability: 44.833668 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.43
• LOG S: -3.93
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6