5-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 727569
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2ncnn2CC)CC1)C
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H21N7O/c1-3-21-13(15-11-17-21)10-19-4-6-20(7-5-19)12-8-14(22)18(2)16-9-12/h8-9,11H,3-7,10H2,1-2H3
• InChIKey: KLSKDNRGECYVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-{4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• Synonyms: 5-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2056822
• LogD (pH = 7.4): -0.6685295
• Log P: -0.6547661
• Molar Refractivity: 97.3676 cm^3
• Polarizability: 31.208673 Å^3
• Polar Surface Area: 69.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.23
• LOG S: -2.53
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 4