N-[1-benzyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 498490
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)Cc1ccccc1)NC(=O)c1c[nH]c(=O)cc1
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1ccc(=O)[nH]c1)nn2Cc1ccccc1)C
• InChI: InChI=1S/C23H22N4O3/c1-15(2)30-19-10-6-9-18-21(19)22(25-23(29)17-11-12-20(28)24-13-17)26-27(18)14-16-7-4-3-5-8-16/h3-13,15H,14H2,1-2H3,(H,24,28)(H,25,26,29)
• InChIKey: HJMABYVCTGHNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-benzyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(1-benzyl-4-isopropoxyindazol-3-yl)-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(1-benzyl-4-isopropoxy-1H-indazol-3-yl)-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.846867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2675939
• LogD (pH = 7.4): 3.2674563
• Log P: 3.267598
• Molar Refractivity: 128.1096 cm^3
• Polarizability: 44.44395 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.41
• LOG S: -5.05
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 6