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

• ChemBase ID: 327186
• Molecular Formular: C23H27N5O3S
• Molecular Mass: 453.55718
• Monoisotopic Mass: 453.18346075
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2Cc3c(c(CNS(=O)(=O)C)c(nc3)C)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C
• InChI: InChI=1S/C23H27N5O3S/c1-15-11-16(2)28(26-15)20-7-5-18(6-8-20)23(29)27-10-9-21-19(14-27)12-24-17(3)22(21)13-25-32(4,30)31/h5-8,11-12,25H,9-10,13-14H2,1-4H3
• InChIKey: IROKAVQJMCFHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.620017
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.63509667
• LogD (pH = 7.4): 0.8028017
• Log P: 0.80570143
• Molar Refractivity: 124.9077 cm^3
• Polarizability: 48.011333 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.76
• LOG S: -5.82
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4