3-ethoxy-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazine

• ChemBase ID: 639200
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: c12c(ccn1C)c(c1nnc(cc1)OCC)ccn2
• Canonical SMILES: CCOc1ccc(nn1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H14N4O/c1-3-19-13-5-4-12(16-17-13)10-6-8-15-14-11(10)7-9-18(14)2/h4-9H,3H2,1-2H3
• InChIKey: UOJVDVOKNVEBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazine
• IUPAC Traditional name: 3-ethoxy-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridazine
• Synonyms: 4-(6-ethoxy-3-pyridazinyl)-1-methyl-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.53
• LOG S: -3.22
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 73.8328 cm^3
• Polarizability: 29.292515 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0726242
• LogD (pH = 7.4): 2.0746748
• Log P: 2.074701