5-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-propyl-1H-pyrazole

• ChemBase ID: 711843
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c12c(n[nH]c2CCN(C(=O)c2[nH]nc(c2)CCC)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H23N5O/c1-2-6-16-13-21(26-24-16)23(29)28-12-11-20-19(14-28)22(27-25-20)18-10-5-8-15-7-3-4-9-17(15)18/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,24,26)(H,25,27)
• InChIKey: HFZRAPRHNVUMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-propyl-1H-pyrazole
• IUPAC Traditional name: 3-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-propyl-2H-pyrazole
• Synonyms: 3-(1-naphthyl)-5-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.763486
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5540793
• LogD (pH = 7.4): 3.5524628
• Log P: 3.5542958
• Molar Refractivity: 115.126 cm^3
• Polarizability: 45.112976 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -4.55