5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase ID: 567363
• Molecular Formular: C18H16N6O
• Molecular Mass: 332.35924
• Monoisotopic Mass: 332.13855916
• SMILES: c12c(C3c4c(NC(=O)C3)cc3c(c4)cn[nH]3)cnn1c(cc(n2)C)C
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C18H16N6O/c1-9-3-10(2)24-18(21-9)14(8-20-24)12-5-17(25)22-16-6-15-11(4-13(12)16)7-19-23-15/h3-4,6-8,12H,5H2,1-2H3,(H,19,23)(H,22,25)
• InChIKey: JPGVVJJXPDCMRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC Traditional name: 5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• Synonyms: 5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.998098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2711129
• LogD (pH = 7.4): 1.2711508
• Log P: 1.271162
• Molar Refractivity: 106.3014 cm^3
• Polarizability: 35.801453 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.52
• LOG S: -4.88
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 1