3-{2-[3-(2-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 537701
• Molecular Formular: C16H15ClN6O2
• Molecular Mass: 358.7823
• Monoisotopic Mass: 358.09450143
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1[nH]c(=O)[nH]n1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1Cl)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H15ClN6O2/c17-11-4-2-1-3-9(11)15-10-8-23(6-5-12(10)19-21-15)14(24)7-13-18-16(25)22-20-13/h1-4H,5-8H2,(H,19,21)(H2,18,20,22,25)
• InChIKey: GDXFYRCUNQQUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(2-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{2-[3-(2-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{2-[3-(2-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.231002
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3689477
• LogD (pH = 7.4): 1.3147572
• Log P: 1.3697451
• Molar Refractivity: 92.2918 cm^3
• Polarizability: 35.71819 Å^3
• Polar Surface Area: 102.48 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: 2.06
• LOG S: -3.57
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 3