2-{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-1-yl}acetic acid

• ChemBase ID: 349926
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)cn(nc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ncc(c1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H19N5O2/c23-16(24)10-22-9-11(8-19-22)14-7-15(20-12-3-1-2-4-12)21-17-13(14)5-6-18-17/h5-9,12H,1-4,10H2,(H,23,24)(H2,18,20,21)
• InChIKey: QCYQEKUVODWCNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-1-yl}acetic acid
• IUPAC Traditional name: {4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl}acetic acid
• Synonyms: {4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 35.539665 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.9648166
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5650257
• LogD (pH = 7.4): -0.88024503
• Log P: 0.74939907
• Molar Refractivity: 101.9849 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 2.49
• LOG S: -3.3