2-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 604897
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: c1(nn2c(c1)CN(Cc1nc3c(s1)CCCC3)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1nc2c(s1)CCCC2)N1CCCC1
• InChI: InChI=1S/C19H25N5OS/c25-19(23-7-3-4-8-23)16-11-14-12-22(9-10-24(14)21-16)13-18-20-15-5-1-2-6-17(15)26-18/h11H,1-10,12-13H2
• InChIKey: OEMHNNWUWONRRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 2-(pyrrolidin-1-ylcarbonyl)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0389593
• LogD (pH = 7.4): 2.0948992
• Log P: 2.095661
• Molar Refractivity: 113.5979 cm^3
• Polarizability: 38.57077 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.54
• LOG S: -3.23
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3