(2S)-2-amino-N-[1-(3-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]butanamide

• ChemBase ID: 549290
• Molecular Formular: C22H20FN5O2
• Molecular Mass: 405.4249032
• Monoisotopic Mass: 405.16010313
• SMILES: n1(nc(c2c1cccc2Oc1cnccc1)NC(=O)[C@@H](N)CC)c1cc(F)ccc1
• Canonical SMILES: CC[C@@H](C(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)c1cccc(c1)F)N
• InChI: InChI=1S/C22H20FN5O2/c1-2-17(24)22(29)26-21-20-18(28(27-21)15-7-3-6-14(23)12-15)9-4-10-19(20)30-16-8-5-11-25-13-16/h3-13,17H,2,24H2,1H3,(H,26,27,29)/t17-/m0/s1
• InChIKey: WLMBJCIBGNHIMU-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-[1-(3-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]butanamide
• IUPAC Traditional name: (2S)-2-amino-N-[1-(3-fluorophenyl)-4-(pyridin-3-yloxy)indazol-3-yl]butanamide
• Synonyms: (2S)-2-amino-N-[1-(3-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.043576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8641643
• LogD (pH = 7.4): 2.5660622
• Log P: 3.5025835
• Molar Refractivity: 112.6018 cm^3
• Polarizability: 44.08523 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.13
• LOG S: -4.83
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 6