3-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid

• ChemBase ID: 563819
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: c12c(n[nH]c1CCN(C2)CCC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CCN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClN3O2/c16-11-3-1-10(2-4-11)15-12-9-19(8-6-14(20)21)7-5-13(12)17-18-15/h1-4H,5-9H2,(H,17,18)(H,20,21)
• InChIKey: RKBFYZXNQLLPQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid
• Synonyms: 3-[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3558226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4268365
• LogD (pH = 7.4): -0.44472688
• Log P: -0.42564264
• Molar Refractivity: 81.9386 cm^3
• Polarizability: 32.223995 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -5.64
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4