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

• ChemBase ID: 396663
• Molecular Formular: C21H25N5O3S2
• Molecular Mass: 459.5849
• Monoisotopic Mass: 459.13988169
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1Cc2c(c(CNS(=O)(=O)c3sccc3)c(nc2)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C)C
• InChI: InChI=1S/C21H25N5O3S2/c1-4-26-19(10-14(2)24-26)21(27)25-8-7-17-16(13-25)11-22-15(3)18(17)12-23-31(28,29)20-6-5-9-30-20/h5-6,9-11,23H,4,7-8,12-13H2,1-3H3
• InChIKey: BKJXCGLVVFCXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.7849865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1163831
• LogD (pH = 7.4): 1.2678033
• Log P: 1.2859548
• Molar Refractivity: 131.3405 cm^3
• Polarizability: 46.05502 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.15
• LOG S: -5.35
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4