2-[benzyl(methyl)amino]-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 730095
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: C1(C(=O)NC(c2nnc([nH]2)C)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NC(c1nnc([nH]1)C)C)Cc1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-16(21-25-17(2)26-27-21)24-22(29)23(13-19-11-7-8-12-20(19)14-23)28(3)15-18-9-5-4-6-10-18/h4-12,16H,13-15H2,1-3H3,(H,24,29)(H,25,26,27)
• InChIKey: ZHAZIDGFOHBNMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[benzyl(methyl)amino]-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[benzyl(methyl)amino]-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.511387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.04864341
• LogD (pH = 7.4): 1.6777909
• Log P: 2.5608432
• Molar Refractivity: 115.8366 cm^3
• Polarizability: 43.95139 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -3.85
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6