1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 507469
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1ncnc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)CCn1cncn1
• InChI: InChI=1S/C21H20N6O/c28-20(9-11-27-14-22-13-23-27)26-10-8-19-18(12-26)21(25-24-19)17-7-3-5-15-4-1-2-6-16(15)17/h1-7,13-14H,8-12H2,(H,24,25)
• InChIKey: XXOOMTKNADBDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 3-(1-naphthyl)-5-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8520741
• LogD (pH = 7.4): 1.8523854
• Log P: 1.8523895
• Molar Refractivity: 119.347 cm^3
• Polarizability: 42.657185 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.69
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4