1-(4-{[5-(thiophen-3-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 866260
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: n12c(cc(n1)CN1CCN(C(=O)C)CC1)CN(Cc1cscc1)CC2
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1nn2c(c1)CN(CC2)Cc1cscc1
• InChI: InChI=1S/C18H25N5OS/c1-15(24)22-6-3-20(4-7-22)12-17-10-18-13-21(5-8-23(18)19-17)11-16-2-9-25-14-16/h2,9-10,14H,3-8,11-13H2,1H3
• InChIKey: VYIQZLYJDWHJRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[5-(thiophen-3-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[5-(thiophen-3-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperazin-1-yl)ethanone
• Synonyms: 2-[(4-acetyl-1-piperazinyl)methyl]-5-(3-thienylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: -0.18
• LOG S: -2.98

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.24359302
• LogD (pH = 7.4): 0.66193175
• Log P: 0.69277644
• Molar Refractivity: 111.4728 cm^3
• Polarizability: 38.361633 Å^3
• Polar Surface Area: 44.61 Å^2