N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 865680
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H21N5O2/c1-13-17(16-7-8-21-10-14(16)11-22-13)12-23-20(27)18-9-19(26)25(24-18)15-5-3-2-4-6-15/h2-6,9,11,21,24H,7-8,10,12H2,1H3,(H,23,27)
• InChIKey: BDLBARRHLZHUFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.1072273
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1598758
• LogD (pH = 7.4): -1.006564
• Log P: -1.0128961
• Molar Refractivity: 113.9449 cm^3
• Polarizability: 38.80383 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.05
• LOG S: -1.9
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 4