2-methyl-5-[4-(5-methylpyridine-3-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 590351
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)c2cc(cnc2)C)CC1)C
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H19N5O2/c1-12-7-13(10-17-9-12)16(23)21-5-3-20(4-6-21)14-8-15(22)19(2)18-11-14/h7-11H,3-6H2,1-2H3
• InChIKey: WIDVHORDFSDMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[4-(5-methylpyridine-3-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-methyl-5-[4-(5-methylpyridine-3-carbonyl)piperazin-1-yl]pyridazin-3-one
• Synonyms: 2-methyl-5-{4-[(5-methyl-3-pyridinyl)carbonyl]-1-piperazinyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.18859771
• LogD (pH = 7.4): -0.17392732
• Log P: -0.17373627
• Molar Refractivity: 88.4279 cm^3
• Polarizability: 32.013447 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.99
• LOG S: -1.95
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 2