N-{[7-(3,5-dimethylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 389766
• Molecular Formular: C26H31N5O2
• Molecular Mass: 445.55664
• Monoisotopic Mass: 445.24777526
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)c3cc(cc(c3)C)C)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C26H31N5O2/c1-6-21-12-24(30(5)29-21)25(32)28-14-23-18(4)27-13-20-15-31(8-7-22(20)23)26(33)19-10-16(2)9-17(3)11-19/h9-13H,6-8,14-15H2,1-5H3,(H,28,32)
• InChIKey: BMZKBUDREHXLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,5-dimethylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[7-(3,5-dimethylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-ethyl-2-methylpyrazole-3-carboxamide
• Synonyms: N-{[7-(3,5-dimethylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7838058
• LogD (pH = 7.4): 2.952023
• Log P: 2.9546971
• Molar Refractivity: 141.956 cm^3
• Polarizability: 48.385258 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -7.51
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4