2-(1H-indazol-3-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase ID: 730966
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1n[nH]c3c1cccc3)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N6O2/c27-19(12-17-15-5-1-2-6-16(15)21-22-17)25-9-10-26-14(13-25)11-18(23-26)20(28)24-7-3-4-8-24/h1-2,5-6,11H,3-4,7-10,12-13H2,(H,21,22)
• InChIKey: QTKXGGXYCLDHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-3-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(1H-indazol-3-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• Synonyms: 5-(1H-indazol-3-ylacetyl)-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.712281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95075667
• LogD (pH = 7.4): 0.9507446
• Log P: 0.9507654
• Molar Refractivity: 116.0896 cm^3
• Polarizability: 40.20898 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -3.16
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 3