5-[methyl(2-phenylethyl)amino]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 759298
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1c(=O)n(ncc1N(CCc1ccccc1)C)CCCn1nnnc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CCCn1cnnn1)CCc1ccccc1
• InChI: InChI=1S/C17H21N7O/c1-22(11-8-15-6-3-2-4-7-15)16-12-17(25)24(19-13-16)10-5-9-23-14-18-20-21-23/h2-4,6-7,12-14H,5,8-11H2,1H3
• InChIKey: FOYNZURGAKMTCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[methyl(2-phenylethyl)amino]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[methyl(2-phenylethyl)amino]-2-[3-(1,2,3,4-tetrazol-1-yl)propyl]pyridazin-3-one
• Synonyms: 5-[methyl(2-phenylethyl)amino]-2-[3-(1H-tetrazol-1-yl)propyl]pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.85660625
• LogD (pH = 7.4): 0.8566072
• Log P: 0.85660726
• Molar Refractivity: 110.3504 cm^3
• Polarizability: 35.44689 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.56
• LOG S: -3.01
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 8