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

• ChemBase ID: 539232
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNC(=O)CCn1nccc1
• Canonical SMILES: O=C(CCn1cccn1)NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H28N4O/c1-27(18-20-8-3-2-4-9-20)24(16-21-10-5-6-11-22(21)17-24)19-25-23(29)12-15-28-14-7-13-26-28/h2-11,13-14H,12,15-19H2,1H3,(H,25,29)
• InChIKey: PDNFLQWHWJLEKU-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-1-yl)propanamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-3-(pyrazol-1-yl)propanamide
• Synonyms: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-3-(1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.723844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10157541
• LogD (pH = 7.4): 1.6857076
• Log P: 3.3125117
• Molar Refractivity: 127.333 cm^3
• Polarizability: 44.91982 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: 3.97
• LOG S: -4.5
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8