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

• ChemBase ID: 329718
• Molecular Formular: C25H23N5O2S
• Molecular Mass: 457.54742
• Monoisotopic Mass: 457.157246
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cscc1)CCN(C2)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C25H23N5O2S/c1-17-22(14-27-24(31)18-8-12-33-16-18)20-7-11-29(15-19(20)13-26-17)25(32)21-5-2-3-6-23(21)30-10-4-9-28-30/h2-6,8-10,12-13,16H,7,11,14-15H2,1H3,(H,27,31)
• InChIKey: RWQXINQQUYWFMU-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-carboxamide
• IUPAC Traditional name: N-({3-methyl-7-[2-(pyrazol-1-yl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide
• Synonyms: N-({3-methyl-7-[2-(1H-pyrazol-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.868499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4434962
• LogD (pH = 7.4): 2.611674
• Log P: 2.6143475
• Molar Refractivity: 129.3418 cm^3
• Polarizability: 48.424423 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -6.38
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5