N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(1H-pyrazol-1-yl)propanamide

• ChemBase ID: 438174
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C(n2nccc2)C)CC1)C
• Canonical SMILES: O=C(C(n1cccn1)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H24N6O2/c1-13(23-7-3-6-19-23)17(25)18-11-14-4-8-22(9-5-14)15-10-16(24)21(2)20-12-15/h3,6-7,10,12-14H,4-5,8-9,11H2,1-2H3,(H,18,25)
• InChIKey: ZVRGDJUNPLGWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-(pyrazol-1-yl)propanamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-2-(1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.034816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23595576
• LogD (pH = 7.4): -0.23585065
• Log P: -0.2358493
• Molar Refractivity: 107.0916 cm^3
• Polarizability: 35.53998 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: -0.71
• LOG S: -2.42
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5