6-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 740484
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C16H17N3O3/c1-22-12-5-2-4-11(10-12)14-6-3-9-19(14)16(21)13-7-8-15(20)18-17-13/h2,4-5,7-8,10,14H,3,6,9H2,1H3,(H,18,20)
• InChIKey: WJYGWEJTNNKLGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-pyridazin-3-one
• Synonyms: 6-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3354479
• LogD (pH = 7.4): 1.3335329
• Log P: 1.3354725
• Molar Refractivity: 82.1349 cm^3
• Polarizability: 30.884556 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -3.28
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 2