(2R)-2-amino-N-[1-benzyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]propanamide

• ChemBase ID: 405569
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)Cc1ccccc1)NC(=O)[C@H](N)C
• Canonical SMILES: C[C@H](C(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)Cc1ccccc1)N
• InChI: InChI=1S/C22H21N5O2/c1-15(23)22(28)25-21-20-18(27(26-21)14-16-7-3-2-4-8-16)10-5-11-19(20)29-17-9-6-12-24-13-17/h2-13,15H,14,23H2,1H3,(H,25,26,28)/t15-/m1/s1
• InChIKey: JBNNARLAFDERDQ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-[1-benzyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]propanamide
• IUPAC Traditional name: (2R)-2-amino-N-[1-benzyl-4-(pyridin-3-yloxy)indazol-3-yl]propanamide
• Synonyms: N~1~-[1-benzyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-D-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.063968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3043637
• LogD (pH = 7.4): 2.019294
• Log P: 2.903874
• Molar Refractivity: 123.0157 cm^3
• Polarizability: 43.69008 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: 2.86
• LOG S: -4.47
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 6