1-methyl-6-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 552198
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1c(C(=O)NCC(N2CCCCC2)c2cnccc2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C18H23N5O2/c1-22-17(24)8-7-15(21-22)18(25)20-13-16(14-6-5-9-19-12-14)23-10-3-2-4-11-23/h5-9,12,16H,2-4,10-11,13H2,1H3,(H,20,25)
• InChIKey: SBZRYYPMUQQARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: 1-methyl-6-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyridazine-3-carboxamide
• Synonyms: 1-methyl-6-oxo-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1,6-dihydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.713524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4554962
• LogD (pH = 7.4): 0.25367984
• Log P: 0.7386845
• Molar Refractivity: 96.1349 cm^3
• Polarizability: 36.347897 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.13
• LOG S: -1.59
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5