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

• ChemBase ID: 865221
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)Cc1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C14H19N5O/c1-2-18-8-5-12(16-18)11-19-14(20)9-13(10-15-19)17-6-3-4-7-17/h5,8-10H,2-4,6-7,11H2,1H3
• InChIKey: ABOOHHUXUFZRKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethyl-1H-pyrazol-3-yl)methyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[(1-ethylpyrazol-3-yl)methyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• Synonyms: 2-[(1-ethyl-1H-pyrazol-3-yl)methyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.59869933
• LogD (pH = 7.4): 0.5987364
• Log P: 0.5987369
• Molar Refractivity: 89.8352 cm^3
• Polarizability: 28.699406 Å^3
• Polar Surface Area: 53.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.05
• LOG S: -2.55
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4