N-(2-methyl-1,3-benzothiazol-5-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 677675
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(s2)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H19N5OS/c1-11-19-15-9-12(2-4-16(15)24-11)20-17(23)5-3-13-8-14-10-18-6-7-22(14)21-13/h2,4,8-9,18H,3,5-7,10H2,1H3,(H,20,23)
• InChIKey: HFHSEXWNKJLEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1,3-benzothiazol-5-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-(2-methyl-1,3-benzothiazol-5-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-(2-methyl-1,3-benzothiazol-5-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.658496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7517939
• LogD (pH = 7.4): 0.92322785
• Log P: 1.3617563
• Molar Refractivity: 105.3914 cm^3
• Polarizability: 36.73809 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.55
• LOG S: -2.16
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4