2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(5-phenylpyridin-2-yl)acetamide

• ChemBase ID: 629446
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1ncc(c2ccccc2)cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)Nc1ccc(cn1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c27-20(15-26-21(28)12-18(14-23-26)25-10-4-5-11-25)24-19-9-8-17(13-22-19)16-6-2-1-3-7-16/h1-3,6-9,12-14H,4-5,10-11,15H2,(H,22,24,27)
• InChIKey: KEBRVJCVRFZPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(5-phenylpyridin-2-yl)acetamide
• IUPAC Traditional name: 2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-(5-phenylpyridin-2-yl)acetamide
• Synonyms: 2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]-N-(5-phenyl-2-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.332256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9394739
• LogD (pH = 7.4): 1.9443069
• Log P: 1.9444195
• Molar Refractivity: 109.7475 cm^3
• Polarizability: 41.362682 Å^3
• Polar Surface Area: 77.9 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: 1.76
• LOG S: -3.44
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5