1-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]but-2-yn-1-one

• ChemBase ID: 647267
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)C#CC)c1cc(OC)ccc1
• Canonical SMILES: CC#CC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C17H17N3O2/c1-3-5-16(21)20-9-8-15-14(11-20)17(19-18-15)12-6-4-7-13(10-12)22-2/h4,6-7,10H,8-9,11H2,1-2H3,(H,18,19)
• InChIKey: ZOKVNPYWMAUEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]but-2-yn-1-one
• IUPAC Traditional name: 1-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]but-2-yn-1-one
• Synonyms: 5-(2-butynoyl)-3-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.022424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.293977
• LogD (pH = 7.4): 2.2940578
• Log P: 2.294059
• Molar Refractivity: 85.7253 cm^3
• Polarizability: 32.87011 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.19
• LOG S: -4.49
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2