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

• ChemBase ID: 436898
• Molecular Formular: C22H27N5O3S2
• Molecular Mass: 473.61148
• Monoisotopic Mass: 473.15553175
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)CCn3nc(cc3C)C)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C)CCn1nc(cc1C)C
• InChI: InChI=1S/C22H27N5O3S2/c1-15-11-16(2)27(25-15)9-7-21(28)26-8-6-19-18(14-26)12-23-17(3)20(19)13-24-32(29,30)22-5-4-10-31-22/h4-5,10-12,24H,6-9,13-14H2,1-3H3
• InChIKey: QQZQMCXHEDJCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.784987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0936035
• LogD (pH = 7.4): 1.2479314
• Log P: 1.2661202
• Molar Refractivity: 135.3919 cm^3
• Polarizability: 48.090717 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.83
• LOG S: -5.3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6