1-(2-{4-[2-(furan-2-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 542674
• Molecular Formular: C18H15N5O3
• Molecular Mass: 349.3434
• Monoisotopic Mass: 349.11748937
• SMILES: c1(nnn(c1)CCn1[nH]c(=O)ccc1=O)c1c(c2occc2)cccc1
• Canonical SMILES: O=c1ccc(=O)n([nH]1)CCn1nnc(c1)c1ccccc1c1ccco1
• InChI: InChI=1S/C18H15N5O3/c24-17-7-8-18(25)23(20-17)10-9-22-12-15(19-21-22)13-4-1-2-5-14(13)16-6-3-11-26-16/h1-8,11-12H,9-10H2,(H,20,24)
• InChIKey: PIMNFTGEEHFVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[2-(furan-2-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 1-(2-{4-[2-(furan-2-yl)phenyl]-1,2,3-triazol-1-yl}ethyl)-2H-pyridazine-3,6-dione
• Synonyms: 1-(2-{4-[2-(2-furyl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-1,2-dihydropyridazine-3,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.460283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5989631
• LogD (pH = 7.4): 1.5986335
• Log P: 1.5989683
• Molar Refractivity: 105.1888 cm^3
• Polarizability: 37.52782 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.92
• LOG S: -2.53
• Polar Surface Area: 98.71 Å^2
• Rotatable Bonds: 5