2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid

• ChemBase ID: 794053
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12c(n[nH]c2CCN(C1)C(C(=O)O)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C(N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C22H23N3O2/c1-15(22(26)27)25-13-12-19-18(14-25)21(24-23-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,20H,12-14H2,1H3,(H,23,24)(H,26,27)
• InChIKey: RVJKPPGQNFZPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid
• IUPAC Traditional name: 2-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid
• Synonyms: 2-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9501128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.91426134
• LogD (pH = 7.4): 0.8835217
• Log P: 0.9142854
• Molar Refractivity: 106.147 cm^3
• Polarizability: 40.35382 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.87
• LOG S: -7.21
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5