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

• ChemBase ID: 563061
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN)c1c2c(ccc1)cccc2
• Canonical SMILES: NCC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C18H18N4O/c19-10-17(23)22-9-8-16-15(11-22)18(21-20-16)14-7-3-5-12-4-1-2-6-13(12)14/h1-7H,8-11,19H2,(H,20,21)
• InChIKey: IDWBMNFKXGIQTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-amino-1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• Synonyms: 2-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9856415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2124071
• LogD (pH = 7.4): 0.47179332
• Log P: 1.2753317
• Molar Refractivity: 90.4309 cm^3
• Polarizability: 36.875782 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.29
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2