N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]pyridazine-3-carboxamide

• ChemBase ID: 701012
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1)NC(=O)c1nnccc1
• Canonical SMILES: CC(Oc1ccc2c(c1)n(Cc1ccccc1)nc2NC(=O)c1cccnn1)C
• InChI: InChI=1S/C22H21N5O2/c1-15(2)29-17-10-11-18-20(13-17)27(14-16-7-4-3-5-8-16)26-21(18)24-22(28)19-9-6-12-23-25-19/h3-13,15H,14H2,1-2H3,(H,24,26,28)
• InChIKey: POCWUXVQMCBGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.868741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6349146
• LogD (pH = 7.4): 3.6347787
• Log P: 3.634919
• Molar Refractivity: 124.7137 cm^3
• Polarizability: 43.0328 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.46
• LOG S: -4.98
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6