N-[4-(butan-2-yl)phenyl]-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

• ChemBase ID: 508541
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)Nc2ccc(cc2)C(CC)C)CC1)C
• Canonical SMILES: CCC(c1ccc(cc1)NC(=O)N1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C20H27N5O2/c1-4-15(2)16-5-7-17(8-6-16)22-20(27)25-11-9-24(10-12-25)18-13-19(26)23(3)21-14-18/h5-8,13-15H,4,9-12H2,1-3H3,(H,22,27)
• InChIKey: HSNBBZRZCYEZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(butan-2-yl)phenyl]-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-(1-methyl-6-oxopyridazin-4-yl)-N-[4-(sec-butyl)phenyl]piperazine-1-carboxamide
• Synonyms: N-(4-sec-butylphenyl)-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.2736163
• LogD (pH = 7.4): 2.2736168
• Log P: 2.273617
• Molar Refractivity: 108.7967 cm^3
• Polarizability: 39.743366 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.705384
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.04
• LOG S: -3.64
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1