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

• ChemBase ID: 342769
• Molecular Formular: C21H19FN4O2
• Molecular Mass: 378.3995632
• Monoisotopic Mass: 378.14920409
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C1=NNC(=O)CC1)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C21H19FN4O2/c1-12-16-10-13(11-23-21(28)18-8-9-19(27)26-25-18)2-7-17(16)24-20(12)14-3-5-15(22)6-4-14/h2-7,10,24H,8-9,11H2,1H3,(H,23,28)(H,26,27)
• InChIKey: IIGKYVDYXIXCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.641067
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0006125
• LogD (pH = 7.4): 3.0005908
• Log P: 3.000613
• Molar Refractivity: 103.8516 cm^3
• Polarizability: 41.33408 Å^3
• Polar Surface Area: 86.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.73
• LOG S: -3.44
• Polar Surface Area: 86.35 Å^2
• Rotatable Bonds: 4