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

• ChemBase ID: 766365
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c12c(n[nH]c1CCN(C2)CCC(=O)O)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)CCN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C19H19N3O2/c23-18(24)9-11-22-10-8-17-16(12-22)19(21-20-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-7H,8-12H2,(H,20,21)(H,23,24)
• InChIKey: HMSRDQLDMWRGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6243436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.043330256
• LogD (pH = 7.4): -0.0499119
• Log P: -0.040379856
• Molar Refractivity: 93.584 cm^3
• Polarizability: 37.911667 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: 3.17
• LOG S: -6.32
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4