N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 587373
• Molecular Formular: C16H23N7O2
• Molecular Mass: 345.39952
• Monoisotopic Mass: 345.19132301
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CCn2ncnc2)CC1)C
• Canonical SMILES: O=C(CCn1cncn1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H23N7O2/c1-21-16(25)8-14(10-19-21)22-5-2-13(3-6-22)9-18-15(24)4-7-23-12-17-11-20-23/h8,10-13H,2-7,9H2,1H3,(H,18,24)
• InChIKey: JXPHGRDPPLJFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.234561
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2543648
• LogD (pH = 7.4): -1.2541236
• Log P: -1.2541205
• Molar Refractivity: 106.4712 cm^3
• Polarizability: 34.692753 Å^3
• Polar Surface Area: 95.72 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: -0.56
• LOG S: -2.56
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 6