(2R)-2-acetamido-N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]butanamide

• ChemBase ID: 728522
• Molecular Formular: C22H25FN4O3
• Molecular Mass: 412.4573032
• Monoisotopic Mass: 412.1910689
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2OC(C)C)NC(=O)[C@H](NC(=O)C)CC
• Canonical SMILES: CC[C@H](C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)c1ccc(cc1)F)NC(=O)C
• InChI: InChI=1S/C22H25FN4O3/c1-5-17(24-14(4)28)22(29)25-21-20-18(7-6-8-19(20)30-13(2)3)27(26-21)16-11-9-15(23)10-12-16/h6-13,17H,5H2,1-4H3,(H,24,28)(H,25,26,29)/t17-/m1/s1
• InChIKey: PBZJPIWSWFDDMQ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]butanamide
• IUPAC Traditional name: (2R)-2-acetamido-N-[1-(4-fluorophenyl)-4-isopropoxyindazol-3-yl]butanamide
• Synonyms: (2R)-2-(acetylamino)-N-[1-(4-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]butanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 3.46
• LOG S: -5.16

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.024859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6545248
• LogD (pH = 7.4): 3.6544294
• Log P: 3.6545272
• Molar Refractivity: 113.5923 cm^3
• Polarizability: 44.221058 Å^3
• Polar Surface Area: 85.25 Å^2