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

• ChemBase ID: 856695
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNC(=O)CCc1cn(nc1)C
• Canonical SMILES: O=C(NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)CCc1cnn(c1)C
• InChI: InChI=1S/C25H30N4O/c1-28(17-20-8-4-3-5-9-20)25(14-22-10-6-7-11-23(22)15-25)19-26-24(30)13-12-21-16-27-29(2)18-21/h3-11,16,18H,12-15,17,19H2,1-2H3,(H,26,30)
• InChIKey: TVNQPKGOLMCGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.765053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4689278
• LogD (pH = 7.4): 2.0530286
• Log P: 3.6798325
• Molar Refractivity: 132.4576 cm^3
• Polarizability: 46.68088 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -5.11
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8