2-[3-(4-chlorophenyl)-5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 716986
• Molecular Formular: C17H19ClN6O
• Molecular Mass: 358.82536
• Monoisotopic Mass: 358.13088694
• SMILES: c1(c2c3c([nH]n2)CCN(C3)C)nc(nn1CCO)c1ccc(cc1)Cl
• Canonical SMILES: OCCn1nc(nc1c1n[nH]c2c1CN(C)CC2)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN6O/c1-23-7-6-14-13(10-23)15(21-20-14)17-19-16(22-24(17)8-9-25)11-2-4-12(18)5-3-11/h2-5,25H,6-10H2,1H3,(H,20,21)
• InChIKey: IXXYMUVQCPJEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.307139
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.87387013
• LogD (pH = 7.4): 0.8401356
• Log P: 2.2845862
• Molar Refractivity: 130.9009 cm^3
• Polarizability: 37.79513 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.91
• LOG S: -2.44
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 4