2-ethyl-5-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine

• ChemBase ID: 790509
• Molecular Formular: C23H21N5O
• Molecular Mass: 383.44574
• Monoisotopic Mass: 383.17461032
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cnc(nc2)CC)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H21N5O/c1-2-21-24-12-16(13-25-21)23(29)28-11-10-20-19(14-28)22(27-26-20)18-9-5-7-15-6-3-4-8-17(15)18/h3-9,12-13H,2,10-11,14H2,1H3,(H,26,27)
• InChIKey: UBHQUXZEWWGPLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2366436
• LogD (pH = 7.4): 3.2367268
• Log P: 3.236728
• Molar Refractivity: 113.6573 cm^3
• Polarizability: 44.673187 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -4.01
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3