5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 743948
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)CCn1nc(cc1)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CCn1ccc(n1)C
• InChI: InChI=1S/C16H24N6O/c1-14-4-7-21(18-14)10-11-22-16(23)12-15(13-17-22)20-6-3-5-19(2)8-9-20/h4,7,12-13H,3,5-6,8-11H2,1-2H3
• InChIKey: SAXSNIJKWJIILG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(3-methylpyrazol-1-yl)ethyl]pyridazin-3-one
• Synonyms: 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.260483
• LogD (pH = 7.4): -1.6099126
• Log P: -0.12964317
• Molar Refractivity: 103.0512 cm^3
• Polarizability: 33.905422 Å^3
• Polar Surface Area: 56.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.27
• LOG S: -2.59
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 4