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

• ChemBase ID: 723694
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)Cc1ccccc1)NC(=O)c1nocc1
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1nocc1)nn2Cc1ccccc1)C
• InChI: InChI=1S/C21H20N4O3/c1-14(2)28-18-10-6-9-17-19(18)20(22-21(26)16-11-12-27-24-16)23-25(17)13-15-7-4-3-5-8-15/h3-12,14H,13H2,1-2H3,(H,22,23,26)
• InChIKey: KCTQDERMABXPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.82
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.37

JChem

• Molar Refractivity: 118.4493 cm^3
• Polarizability: 40.80143 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.494019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1968627
• LogD (pH = 7.4): 4.1935973
• Log P: 4.1969066