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

• ChemBase ID: 570198
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNC(=O)CCn1ncnc1
• Canonical SMILES: O=C(CCn1cncn1)NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H27N5O/c1-27(15-19-7-3-2-4-8-19)23(13-20-9-5-6-10-21(20)14-23)16-25-22(29)11-12-28-18-24-17-26-28/h2-10,17-18H,11-16H2,1H3,(H,25,29)
• InChIKey: IEKKIDORSOIUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.566277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5850522
• LogD (pH = 7.4): 0.99918664
• Log P: 2.625992
• Molar Refractivity: 126.5071 cm^3
• Polarizability: 44.02249 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.46
• LOG S: -3.81
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8