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

• ChemBase ID: 378352
• Molecular Formular: C26H27F2N5O2
• Molecular Mass: 479.5216864
• Monoisotopic Mass: 479.21328157
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)/C=C/c3c(F)cccc3F)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1c(F)cccc1F)C
• InChI: InChI=1S/C26H27F2N5O2/c1-4-18-12-24(32(3)31-18)26(35)30-14-21-16(2)29-13-17-15-33(11-10-19(17)21)25(34)9-8-20-22(27)6-5-7-23(20)28/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,30,35)/b9-8+
• InChIKey: MKBZMVHSNRGTOX-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2E)-3-(2,6-difluorophenyl)prop-2-enoyl]-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-[(2E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-5-ethyl-2-methylpyrazole-3-carboxamide
• Synonyms: N-({7-[(2E)-3-(2,6-difluorophenyl)-2-propenoyl]-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: 14.478065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5476236
• LogD (pH = 7.4): 2.7158415
• Log P: 2.7185156
• Molar Refractivity: 142.0521 cm^3
• Polarizability: 47.972412 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -7.98
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5