N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 323146
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: n1c(C(=O)NCCCN2Cc3c(C2)cccc3)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H20N4O2/c1-20-16(22)8-7-15(19-20)17(23)18-9-4-10-21-11-13-5-2-3-6-14(13)12-21/h2-3,5-8H,4,9-12H2,1H3,(H,18,23)
• InChIKey: MVMBDRJTCWBMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[3-(1,3-dihydroisoindol-2-yl)propyl]-1-methyl-6-oxopyridazine-3-carboxamide
• Synonyms: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.970728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4621826
• LogD (pH = 7.4): 0.278078
• Log P: 0.8574107
• Molar Refractivity: 89.8996 cm^3
• Polarizability: 33.553062 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -2.98
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5