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

• ChemBase ID: 376551
• Molecular Formular: C24H23N5O3S2
• Molecular Mass: 493.60112
• Monoisotopic Mass: 493.12423162
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)c3c(n4nccc4)cccc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)c1cscc1)CCN(C2)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C24H23N5O3S2/c1-17-22(14-27-34(31,32)19-8-12-33-16-19)20-7-11-28(15-18(20)13-25-17)24(30)21-5-2-3-6-23(21)29-10-4-9-26-29/h2-6,8-10,12-13,16,27H,7,11,14-15H2,1H3
• InChIKey: AGKGBQULSUJTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.54272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2003844
• LogD (pH = 7.4): 2.3643348
• Log P: 2.369738
• Molar Refractivity: 132.4213 cm^3
• Polarizability: 50.895733 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: 3.02
• LOG S: -5.52
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5