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

• ChemBase ID: 558850
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1nc([nH]n1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C22H22N6O/c1-14-23-20(26-24-14)9-10-21(29)28-12-11-19-18(13-28)22(27-25-19)17-8-4-6-15-5-2-3-7-16(15)17/h2-8H,9-13H2,1H3,(H,25,27)(H,23,24,26)
• InChIKey: SCBQMMBIYULUHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6153903
• LogD (pH = 7.4): 2.608486
• Log P: 2.6162586
• Molar Refractivity: 113.3054 cm^3
• Polarizability: 44.420815 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -4.13
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4