1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(1,3-thiazol-2-yl)piperazine

• ChemBase ID: 784604
• Molecular Formular: C14H20N6S
• Molecular Mass: 304.4138
• Monoisotopic Mass: 304.14701567
• SMILES: n1n2c(cc1CN1CCN(c3nccs3)CC1)CNCC2
• Canonical SMILES: N1CCn2c(C1)cc(n2)CN1CCN(CC1)c1nccs1
• InChI: InChI=1S/C14H20N6S/c1-3-20-13(10-15-1)9-12(17-20)11-18-4-6-19(7-5-18)14-16-2-8-21-14/h2,8-9,15H,1,3-7,10-11H2
• InChIKey: OPOATCFKWUYDEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(1,3-thiazol-2-yl)piperazine
• IUPAC Traditional name: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(1,3-thiazol-2-yl)piperazine
• Synonyms: 2-{[4-(1,3-thiazol-2-yl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7377353
• LogD (pH = 7.4): 0.37479335
• Log P: 0.8120821
• Molar Refractivity: 95.3687 cm^3
• Polarizability: 31.89492 Å^3
• Polar Surface Area: 49.22 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: -1.18
• LOG S: 0.52
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 3