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

• ChemBase ID: 387876
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1c(C(=O)NCC2CCN(Cc3oc(cc3)C)CC2)ccc(=O)n1C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNC(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H24N4O3/c1-13-3-4-15(25-13)12-22-9-7-14(8-10-22)11-19-18(24)16-5-6-17(23)21(2)20-16/h3-6,14H,7-12H2,1-2H3,(H,19,24)
• InChIKey: VBEGCUSBJQQISB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-6-oxopyridazine-3-carboxamide
• Synonyms: 1-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.533573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1172457
• LogD (pH = 7.4): -0.36962593
• Log P: 0.774794
• Molar Refractivity: 96.2702 cm^3
• Polarizability: 35.897034 Å^3
• Polar Surface Area: 78.15 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: 0.35
• LOG S: -3.32
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 5