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

• ChemBase ID: 865908
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: C1(C(=O)NCc2nnc([nH]2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1nnc([nH]1)C)CCc1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-17-25-21(27-26-17)16-24-22(29)23(14-19-10-6-7-11-20(19)15-23)28(2)13-12-18-8-4-3-5-9-18/h3-11H,12-16H2,1-2H3,(H,24,29)(H,25,26,27)
• InChIKey: PRBBBBXLKFJPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.056882
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.51579416
• LogD (pH = 7.4): 1.2059883
• Log P: 1.895179
• Molar Refractivity: 116.0977 cm^3
• Polarizability: 43.876442 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.74
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7