N-(2-hydroxyethyl)-5-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 343390
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N1Cc2n(nc(c2)C(=O)NCCO)CC1
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H21N5O3S/c23-8-5-18-15(24)13-9-11-10-21(6-7-22(11)20-13)17(25)16-19-12-3-1-2-4-14(12)26-16/h9,23H,1-8,10H2,(H,18,24)
• InChIKey: JUPSMUIDUFKKON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-5-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-5-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-(2-hydroxyethyl)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.018516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4370576
• LogD (pH = 7.4): 0.4370594
• Log P: 0.43705952
• Molar Refractivity: 107.9318 cm^3
• Polarizability: 35.929558 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -3.38
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4