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

• ChemBase ID: 408769
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)CCc3c(OC)cccc3)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1ccccc1OC)C
• InChI: InChI=1S/C27H33N5O3/c1-5-21-14-24(31(3)30-21)27(34)29-16-23-18(2)28-15-20-17-32(13-12-22(20)23)26(33)11-10-19-8-6-7-9-25(19)35-4/h6-9,14-15H,5,10-13,16-17H2,1-4H3,(H,29,34)
• InChIKey: JEYRROGKXRTEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.571912
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0240016
• LogD (pH = 7.4): 2.1922424
• Log P: 2.194917
• Molar Refractivity: 146.9892 cm^3
• Polarizability: 51.278812 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.77
• LOG S: -6.73
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6