3,6-dimethyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase ID: 437838
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1c2c(onc2C)nc(c1)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1cc(C)nc3c1c(C)no3)nn2C)C
• InChI: InChI=1S/C20H21N5O3/c1-10(2)27-15-8-6-7-14-17(15)18(23-25(14)5)22-19(26)13-9-11(3)21-20-16(13)12(4)24-28-20/h6-10H,1-5H3,(H,22,23,26)
• InChIKey: RTHOCQREUJFIFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC Traditional name: N-(4-isopropoxy-1-methylindazol-3-yl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• Synonyms: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.772471
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5179846
• LogD (pH = 7.4): 2.517816
• Log P: 2.517991
• Molar Refractivity: 117.5151 cm^3
• Polarizability: 40.696236 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.0
• LOG S: -5.64
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 4