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

• ChemBase ID: 687628
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12c(n[nH]c1CCN(C2)CCC(=O)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)CCN1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-20(27)12-14-25-13-11-19-18(15-25)22(24-23-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,21H,11-15H2,(H,23,24)(H,26,27)
• InChIKey: GFVOBJDMNWCEOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0946696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5818483
• LogD (pH = 7.4): 0.5241693
• Log P: 0.5810426
• Molar Refractivity: 106.3525 cm^3
• Polarizability: 40.353825 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.6
• LOG S: -6.98
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6