N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-3-(1H-pyrazol-4-yl)propanamide

• ChemBase ID: 318659
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNC(=O)CCc1c[nH]nc1
• Canonical SMILES: O=C(CCc1c[nH]nc1)NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H28N4O/c1-28(17-19-7-3-2-4-8-19)24(13-21-9-5-6-10-22(21)14-24)18-25-23(29)12-11-20-15-26-27-16-20/h2-10,15-16H,11-14,17-18H2,1H3,(H,25,29)(H,26,27)
• InChIKey: UFJLALHLOZHIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.294039
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3452123
• LogD (pH = 7.4): 1.9293519
• Log P: 3.5561564
• Molar Refractivity: 117.2416 cm^3
• Polarizability: 44.91849 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.36
• LOG S: -4.23
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 8