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

• ChemBase ID: 676307
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: C1(C(=O)NC(c2[nH]c(=O)[nH]n2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NC(c1n[nH]c(=O)[nH]1)C)CCc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c1-16(20-25-22(30)27-26-20)24-21(29)23(14-18-10-6-7-11-19(18)15-23)28(2)13-12-17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H,24,29)(H2,25,26,27,30)
• InChIKey: IYTQWXVYMKZRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.687003
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.36418802
• LogD (pH = 7.4): 2.092058
• Log P: 2.486915
• Molar Refractivity: 115.6468 cm^3
• Polarizability: 44.44846 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.57
• LOG S: -3.38
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 7