N-[2-(1H-indol-1-yl)ethyl]-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 633549
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: N1=C(C(=O)N(CCn2ccc3c2cccc3)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C16H18N4O2/c1-19(16(22)13-6-7-15(21)18-17-13)10-11-20-9-8-12-4-2-3-5-14(12)20/h2-5,8-9H,6-7,10-11H2,1H3,(H,18,21)
• InChIKey: CARUZJUEHFZIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.64235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3018627
• LogD (pH = 7.4): 1.301841
• Log P: 1.301863
• Molar Refractivity: 82.8501 cm^3
• Polarizability: 32.673977 Å^3
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.17
• LOG S: -2.83
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 4