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

• ChemBase ID: 464979
• Molecular Formular: C19H18FN5O
• Molecular Mass: 351.3775232
• Monoisotopic Mass: 351.14953844
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc(nc(c2)C)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C19H18FN5O/c1-11-8-17(22-12(2)21-11)19(26)25-7-6-16-15(10-25)18(24-23-16)13-4-3-5-14(20)9-13/h3-5,8-9H,6-7,10H2,1-2H3,(H,23,24)
• InChIKey: BJSCQVKNAPWLFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3215184
• LogD (pH = 7.4): 2.3216975
• Log P: 2.3216999
• Molar Refractivity: 97.0161 cm^3
• Polarizability: 36.70864 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.62
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2