3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 340221
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cccs1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H23N5O2S/c24-17(4-3-14-12-15-13-19-5-6-23(15)20-14)21-7-9-22(10-8-21)18(25)16-2-1-11-26-16/h1-2,11-12,19H,3-10,13H2
• InChIKey: GSKKIXDMJOMFOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
• Synonyms: 2-{3-oxo-3-[4-(2-thienylcarbonyl)-1-piperazinyl]propyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9666901
• LogD (pH = 7.4): -0.29287
• Log P: 0.14564304
• Molar Refractivity: 111.1 cm^3
• Polarizability: 37.89518 Å^3
• Polar Surface Area: 70.47 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: -0.64
• LOG S: -2.69
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4