N-[1-(4-methoxyphenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]pyridazine-3-carboxamide

• ChemBase ID: 731028
• Molecular Formular: C22H21N5O3
• Molecular Mass: 403.43384
• Monoisotopic Mass: 403.16443956
• SMILES: n1c(c2c(n1c1ccc(cc1)OC)cccc2OC(C)C)NC(=O)c1nnccc1
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1cccc2OC(C)C)NC(=O)c1cccnn1
• InChI: InChI=1S/C22H21N5O3/c1-14(2)30-19-8-4-7-18-20(19)21(24-22(28)17-6-5-13-23-25-17)26-27(18)15-9-11-16(29-3)12-10-15/h4-14H,1-3H3,(H,24,26,28)
• InChIKey: MPUYJICDOYJLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methoxyphenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]pyridazine-3-carboxamide
• IUPAC Traditional name: N-[4-isopropoxy-1-(4-methoxyphenyl)indazol-3-yl]pyridazine-3-carboxamide
• Synonyms: N-[4-isopropoxy-1-(4-methoxyphenyl)-1H-indazol-3-yl]pyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2758665
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4107242
• LogD (pH = 7.4): 3.4101841
• Log P: 3.410733
• Molar Refractivity: 116.0226 cm^3
• Polarizability: 44.464077 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.06
• LOG S: -4.75
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6