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

• ChemBase ID: 598317
• Molecular Formular: C25H28ClN5O3
• Molecular Mass: 481.97452
• Monoisotopic Mass: 481.18806746
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)COc3c(Cl)cccc3)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)COc1ccccc1Cl)C
• InChI: InChI=1S/C25H28ClN5O3/c1-4-18-11-22(30(3)29-18)25(33)28-13-20-16(2)27-12-17-14-31(10-9-19(17)20)24(32)15-34-23-8-6-5-7-21(23)26/h5-8,11-12H,4,9-10,13-15H2,1-3H3,(H,28,33)
• InChIKey: JKZQSOFYESXYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4018345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0237155
• LogD (pH = 7.4): 2.1919537
• Log P: 2.194628
• Molar Refractivity: 141.97 cm^3
• Polarizability: 49.51635 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.56
• LOG S: -6.53
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6