1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxypropan-1-one

• ChemBase ID: 861100
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCO)c1ccc(cc1)Cl
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClN3O2/c16-11-3-1-10(2-4-11)15-12-9-19(14(21)6-8-20)7-5-13(12)17-18-15/h1-4,20H,5-9H2,(H,17,18)
• InChIKey: BZMCUBYQZRGYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxypropan-1-one
• IUPAC Traditional name: 1-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxypropan-1-one
• Synonyms: 3-[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2337016
• LogD (pH = 7.4): 1.2337929
• Log P: 1.2337941
• Molar Refractivity: 81.8274 cm^3
• Polarizability: 32.09505 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.56
• LOG S: -2.76
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3