2-{[4-(1,5-dimethyl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid

• ChemBase ID: 492841
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c1(nn(c2c1cc(cc2)C)C)c1c2c(nc(c1)NCC(=O)O)[nH]cc2
• Canonical SMILES: OC(=O)CNc1cc(c2c(n1)[nH]cc2)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C18H17N5O2/c1-10-3-4-14-13(7-10)17(22-23(14)2)12-8-15(20-9-16(24)25)21-18-11(12)5-6-19-18/h3-8H,9H2,1-2H3,(H,24,25)(H2,19,20,21)
• InChIKey: JJUXBQZMYOVMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1,5-dimethyl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid
• IUPAC Traditional name: {[4-(1,5-dimethylindazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid
• Synonyms: N-[4-(1,5-dimethyl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]glycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.965855
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3646878
• LogD (pH = 7.4): -0.27505895
• Log P: 1.8025705
• Molar Refractivity: 106.5686 cm^3
• Polarizability: 38.110428 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.55
• LOG S: -4.54
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4