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

• ChemBase ID: 380872
• Molecular Formular: C16H24N6S
• Molecular Mass: 332.46696
• Monoisotopic Mass: 332.1783158
• SMILES: n1n2c(cc1CN1CCN(Cc3nc(sc3)C)CC1)CNCC2
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H24N6S/c1-13-18-15(12-23-13)11-21-6-4-20(5-7-21)10-14-8-16-9-17-2-3-22(16)19-14/h8,12,17H,2-7,9-11H2,1H3
• InChIKey: GVEWQFWTVNDHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• IUPAC Traditional name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• Synonyms: 2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-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): -2.9012733
• LogD (pH = 7.4): -0.30561355
• Log P: 0.16572164
• Molar Refractivity: 103.928 cm^3
• Polarizability: 35.875614 Å^3
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.57
• LOG S: 0.48
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 4