2-methyl-6-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 783910
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C(C=CC1)C(C)C
• Canonical SMILES: CC(C1C=CCN1C(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C13H17N3O2/c1-9(2)11-5-4-8-16(11)13(18)10-6-7-12(17)15(3)14-10/h4-7,9,11H,8H2,1-3H3
• InChIKey: HWPZCYSOXFPKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-2-methylpyridazin-3-one
• Synonyms: 6-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-methylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1865429
• LogD (pH = 7.4): 1.1865431
• Log P: 1.1865431
• Molar Refractivity: 70.5086 cm^3
• Polarizability: 25.894238 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.22
• LOG S: -2.13
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2