5-(dimethylamino)-2-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 724351
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C20H25N5O3/c1-15-4-6-16(7-5-15)12-23-8-9-24(13-19(23)27)20(28)14-25-18(26)10-17(11-21-25)22(2)3/h4-7,10-11H,8-9,12-14H2,1-3H3
• InChIKey: AFMUBLIFSGWIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(dimethylamino)-2-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)pyridazin-3-one
• Synonyms: 5-(dimethylamino)-2-{2-[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.514771
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.09451851
• LogD (pH = 7.4): -0.09451838
• Log P: -0.09451837
• Molar Refractivity: 107.637 cm^3
• Polarizability: 39.851906 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.57
• LOG S: -2.48
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 5