5-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 485164
• Molecular Formular: C17H16FN5O2
• Molecular Mass: 341.3396432
• Monoisotopic Mass: 341.128803
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(=O)[nH]c(=O)[nH]c1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H16FN5O2/c18-13-4-2-1-3-11(13)15-12-9-23(6-5-14(12)21-22-15)8-10-7-19-17(25)20-16(10)24/h1-4,7H,5-6,8-9H2,(H,21,22)(H2,19,20,24,25)
• InChIKey: TZTRMFXGLPDISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.447128
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.97079724
• LogD (pH = 7.4): 0.60888875
• Log P: 0.90385777
• Molar Refractivity: 90.406 cm^3
• Polarizability: 34.664085 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.31
• LOG S: -3.66
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 3