6-(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 864115
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: N1(C(c2n(ccc2)CC1)CC)C(=O)CCc1n[nH]c(=O)cc1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C16H20N4O2/c1-2-13-14-4-3-9-19(14)10-11-20(13)16(22)8-6-12-5-7-15(21)18-17-12/h3-5,7,9,13H,2,6,8,10-11H2,1H3,(H,18,21)
• InChIKey: VZHVZPBHPJBBRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)-2H-pyridazin-3-one
• Synonyms: 6-[3-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-3-oxopropyl]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8839773
• LogD (pH = 7.4): 0.883678
• Log P: 0.8839815
• Molar Refractivity: 84.0657 cm^3
• Polarizability: 31.59095 Å^3
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -2.79
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4