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

• ChemBase ID: 319178
• Molecular Formular: C23H27N5O2S
• Molecular Mass: 437.55778
• Monoisotopic Mass: 437.18854613
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)Cc3sccc3)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1cccs1)C
• InChI: InChI=1S/C23H27N5O2S/c1-4-17-10-21(27(3)26-17)23(30)25-13-20-15(2)24-12-16-14-28(8-7-19(16)20)22(29)11-18-6-5-9-31-18/h5-6,9-10,12H,4,7-8,11,13-14H2,1-3H3,(H,25,30)
• InChIKey: MADKEJTVDAREGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.522716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6499859
• LogD (pH = 7.4): 1.8182265
• Log P: 1.820901
• Molar Refractivity: 132.8149 cm^3
• Polarizability: 45.591614 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.37
• LOG S: -6.35
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5