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

• ChemBase ID: 332284
• Molecular Formular: C26H28FN5O2
• Molecular Mass: 461.5312232
• Monoisotopic Mass: 461.22270338
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)/C=C/c3cc(F)ccc3)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1cccc(c1)F)C
• InChI: InChI=1S/C26H28FN5O2/c1-4-21-13-24(31(3)30-21)26(34)29-15-23-17(2)28-14-19-16-32(11-10-22(19)23)25(33)9-8-18-6-5-7-20(27)12-18/h5-9,12-14H,4,10-11,15-16H2,1-3H3,(H,29,34)/b9-8+
• InChIKey: ACUAHYSASMAOII-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.54678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4049215
• LogD (pH = 7.4): 2.5731397
• Log P: 2.5758138
• Molar Refractivity: 141.8357 cm^3
• Polarizability: 48.259083 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: 3.01
• LOG S: -7.72
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5