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

• ChemBase ID: 731139
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12c(n[nH]c2CCN(C1)C(C(=O)O)CC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCC(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H23N3O2/c1-2-20(22(26)27)25-13-12-19-18(14-25)21(24-23-19)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,20H,2,12-14H2,1H3,(H,23,24)(H,26,27)
• InChIKey: NRDISHGESKLNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3333038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4707024
• LogD (pH = 7.4): 1.4668357
• Log P: 1.4706981
• Molar Refractivity: 106.5885 cm^3
• Polarizability: 43.2133 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: 4.4
• LOG S: -7.66
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5