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

• ChemBase ID: 393507
• Molecular Formular: C25H29N5O3
• Molecular Mass: 447.52946
• Monoisotopic Mass: 447.22703981
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)c3cc(OC)ccc3)CC2)cnc1C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cc(nn1C)CC)C
• InChI: InChI=1S/C25H29N5O3/c1-5-19-12-23(29(3)28-19)24(31)27-14-22-16(2)26-13-18-15-30(10-9-21(18)22)25(32)17-7-6-8-20(11-17)33-4/h6-8,11-13H,5,9-10,14-15H2,1-4H3,(H,27,31)
• InChIKey: OIVKRSYUVQFNOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.36877
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5992919
• LogD (pH = 7.4): 1.7675089
• Log P: 1.770183
• Molar Refractivity: 138.3368 cm^3
• Polarizability: 47.387444 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.41
• LOG S: -6.26
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4