5-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}-1H-pyrazolo[3,4-c]pyridazin-3-amine

• ChemBase ID: 5429
• Molecular Formular: C18H13N7
• Molecular Mass: 327.34272
• Monoisotopic Mass: 327.12324345
• SMILES: c1cn2c(cc1)c(c(n2)c1ccccc1)c1cc2c(nn1)[nH]nc2N
• Canonical SMILES: Nc1n[nH]c2c1cc(nn2)c1c(nn2c1cccc2)c1ccccc1
• InChI: InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)
• InChIKey: XVECMUKVOMUNLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}-1H-pyrazolo[3,4-c]pyridazin-3-amine
• IUPAC Traditional name: 5-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}-1H-pyrazolo[3,4-c]pyridazin-3-amine
• Synonyms: 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE

Database IDs

• PubChem SID: 160968857; 99444265
• PubChem CID: 11493598

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46939
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8273911
• LogD (pH = 7.4): 2.8279402
• Log P: 2.8279474
• Molar Refractivity: 108.1943 cm^3
• Polarizability: 38.96248 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.97
• LOG S: -3.88
• Solubility (Water): 4.31e-02 g/l

DETAILS

DrugBank - DB07794

Drug information: experimental