N-{4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)-1H-indazol-3-yl}pyridazine-3-carboxamide

• ChemBase ID: 751427
• Molecular Formular: C22H21FN6O2
• Molecular Mass: 420.4395432
• Monoisotopic Mass: 420.17100216
• SMILES: n1(nc(c2c1cccc2OCCN(C)C)NC(=O)c1nnccc1)c1cc(F)ccc1
• Canonical SMILES: CN(CCOc1cccc2c1c(NC(=O)c1cccnn1)nn2c1cccc(c1)F)C
• InChI: InChI=1S/C22H21FN6O2/c1-28(2)12-13-31-19-10-4-9-18-20(19)21(25-22(30)17-8-5-11-24-26-17)27-29(18)16-7-3-6-15(23)14-16/h3-11,14H,12-13H2,1-2H3,(H,25,27,30)
• InChIKey: VEXUHJBUAIHSOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)-1H-indazol-3-yl}pyridazine-3-carboxamide
• IUPAC Traditional name: N-{4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)indazol-3-yl}pyridazine-3-carboxamide
• Synonyms: N-[4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)-1H-indazol-3-yl]pyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.288411
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.050495107
• LogD (pH = 7.4): 1.6618152
• Log P: 2.7673585
• Molar Refractivity: 118.6275 cm^3
• Polarizability: 44.968353 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.18
• LOG S: -4.13
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7