(2S,3R)-2-amino-N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-3-hydroxybutanamide

• ChemBase ID: 611890
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1)NC(=O)[C@H]([C@H](O)C)N
• Canonical SMILES: CC(Oc1ccc2c(c1)n(Cc1ccccc1)nc2NC(=O)[C@H]([C@H](O)C)N)C
• InChI: InChI=1S/C21H26N4O3/c1-13(2)28-16-9-10-17-18(11-16)25(12-15-7-5-4-6-8-15)24-20(17)23-21(27)19(22)14(3)26/h4-11,13-14,19,26H,12,22H2,1-3H3,(H,23,24,27)/t14-,19+/m1/s1
• InChIKey: LGGXKGKNQCRBJK-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-3-hydroxybutanamide
• IUPAC Traditional name: (2S,3R)-2-amino-N-(1-benzyl-6-isopropoxyindazol-3-yl)-3-hydroxybutanamide
• Synonyms: N~1~-(1-benzyl-6-isopropoxy-1H-indazol-3-yl)-L-threoninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.134397
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.412314
• LogD (pH = 7.4): 2.0903583
• Log P: 2.606636
• Molar Refractivity: 120.5249 cm^3
• Polarizability: 42.907516 Å^3
• Polar Surface Area: 102.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.74
• LOG S: -4.33
• Polar Surface Area: 102.4 Å^2
• Rotatable Bonds: 7