N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 849148
• Molecular Formular: C22H21ClN4O2
• Molecular Mass: 408.88074
• Monoisotopic Mass: 408.13530361
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1=NN(C(=O)CC1)C)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)C2=NN(C(=O)CC2)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H21ClN4O2/c1-13-17-11-16(23)10-15(21(17)25-20(13)14-6-4-3-5-7-14)12-24-22(29)18-8-9-19(28)27(2)26-18/h3-7,10-11,25H,8-9,12H2,1-2H3,(H,24,29)
• InChIKey: GFQJXMOCGORDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• Synonyms: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.44282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6856318
• LogD (pH = 7.4): 3.6856313
• Log P: 3.6856318
• Molar Refractivity: 113.3367 cm^3
• Polarizability: 45.39975 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -4.18
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 4