1-{[5-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4,4-difluoropiperidine

• ChemBase ID: 511776
• Molecular Formular: C19H24F2N6O
• Molecular Mass: 390.4302664
• Monoisotopic Mass: 390.19796586
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CN3CCC(CC3)(F)F)CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCn2c(C1)cc(n2)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C19H24F2N6O/c20-19(21)3-5-25(6-4-19)11-14-9-15-12-26(7-8-27(15)24-14)18(28)17-10-16(22-23-17)13-1-2-13/h9-10,13H,1-8,11-12H2,(H,22,23)
• InChIKey: TVGWYCQAXCNNGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4,4-difluoropiperidine
• IUPAC Traditional name: 1-{[5-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4,4-difluoropiperidine
• Synonyms: 5-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-2-[(4,4-difluoro-1-piperidinyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.67991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3680244
• LogD (pH = 7.4): 1.3472942
• Log P: 1.3999918
• Molar Refractivity: 111.533 cm^3
• Polarizability: 37.270477 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.72
• LOG S: -1.89
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4