1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase ID: 502388
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1C(Cn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1Cn1cccn1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H24N6O/c24-17(5-4-14-11-16-12-18-7-10-23(16)20-14)22-9-1-3-15(22)13-21-8-2-6-19-21/h2,6,8,11,15,18H,1,3-5,7,9-10,12-13H2
• InChIKey: HCPLXMGJSYSNRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC Traditional name: 1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• Synonyms: 2-{3-oxo-3-[2-(1H-pyrazol-1-ylmethyl)-1-pyrrolidinyl]propyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1127462
• LogD (pH = 7.4): -0.43879592
• Log P: -2.8121567E-4
• Molar Refractivity: 113.4219 cm^3
• Polarizability: 35.000225 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: -2.33
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5