2-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 581629
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1=C(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)CCC(=O)N1C
• Canonical SMILES: CN1N=C(CCC1=O)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-22-19(25)9-8-18(21-22)20(26)24-12-10-23(11-13-24)17-7-6-15-4-2-3-5-16(15)14-17/h2-5,17H,6-14H2,1H3
• InChIKey: QYCIHWUEMAVMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 2-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
• Synonyms: 2-methyl-6-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.36834142
• LogD (pH = 7.4): 1.334856
• Log P: 1.8058583
• Molar Refractivity: 100.6731 cm^3
• Polarizability: 38.442814 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.32
• LOG S: -2.82
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2