5-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-propylpyrimidine

• ChemBase ID: 398480
• Molecular Formular: C20H20FN5O
• Molecular Mass: 365.4041032
• Monoisotopic Mass: 365.16518851
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(ncnc2)CCC)C1)c1c(F)cccc1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C20H20FN5O/c1-2-5-17-14(10-22-12-23-17)20(27)26-9-8-18-15(11-26)19(25-24-18)13-6-3-4-7-16(13)21/h3-4,6-7,10,12H,2,5,8-9,11H2,1H3,(H,24,25)
• InChIKey: QMABZJIMSZIGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-propylpyrimidine
• IUPAC Traditional name: 5-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-propylpyrimidine
• Synonyms: 3-(2-fluorophenyl)-5-[(4-propylpyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.559776
• LogD (pH = 7.4): 2.5598245
• Log P: 2.5598254
• Molar Refractivity: 101.9916 cm^3
• Polarizability: 38.624428 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.87
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4