N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 718514
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c1(noc(c1)CCC)C(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H25N5O3/c1-3-4-15-10-16(21-26-15)18(25)19-11-13-5-7-23(8-6-13)14-9-17(24)22(2)20-12-14/h9-10,12-13H,3-8,11H2,1-2H3,(H,19,25)
• InChIKey: BQYAJXDTVBBQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.412487
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8641731
• LogD (pH = 7.4): 0.8641704
• Log P: 0.8641741
• Molar Refractivity: 100.2106 cm^3
• Polarizability: 36.303673 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -3.26
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 6