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

• ChemBase ID: 864882
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1c(onc1)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1cnoc1C)nn2C)C
• InChI: InChI=1S/C16H18N4O3/c1-9(2)22-13-7-5-6-12-14(13)15(19-20(12)4)18-16(21)11-8-17-23-10(11)3/h5-9H,1-4H3,(H,18,19,21)
• InChIKey: VMKQJGHKJPJNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-(4-isopropoxy-1-methylindazol-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
• Synonyms: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-5-methylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.074943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2861304
• LogD (pH = 7.4): 2.285273
• Log P: 2.2861445
• Molar Refractivity: 99.3584 cm^3
• Polarizability: 32.980076 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -3.3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 4