N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 779952
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)c2ccc(n3nccc3)cc2)CC1)C
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C21H24N6O2/c1-25-20(28)13-19(15-24-25)26-11-7-16(8-12-26)14-22-21(29)17-3-5-18(6-4-17)27-10-2-9-23-27/h2-6,9-10,13,15-16H,7-8,11-12,14H2,1H3,(H,22,29)
• InChIKey: MIXYSQSCOXLHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-4-(pyrazol-1-yl)benzamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.386476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0328856
• LogD (pH = 7.4): 1.0329437
• Log P: 1.0329446
• Molar Refractivity: 113.2276 cm^3
• Polarizability: 41.87372 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.69
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5