3-[5-(2-amino-1,3-benzothiazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase ID: 570528
• Molecular Formular: C17H17N5O3S
• Molecular Mass: 371.41358
• Monoisotopic Mass: 371.10521043
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1cc3nc(sc3cc1)N)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccc2c(c1)nc(s2)N
• InChI: InChI=1S/C17H17N5O3S/c18-17-19-13-7-10(1-3-14(13)26-17)16(25)21-5-6-22-12(9-21)8-11(20-22)2-4-15(23)24/h1,3,7-8H,2,4-6,9H2,(H2,18,19)(H,23,24)
• InChIKey: SEONVOGYZFOOMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-amino-1,3-benzothiazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(2-amino-1,3-benzothiazole-5-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• Synonyms: 3-{5-[(2-amino-1,3-benzothiazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0316453
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5858445
• LogD (pH = 7.4): -2.1393878
• Log P: 0.5585066
• Molar Refractivity: 107.0835 cm^3
• Polarizability: 36.877056 Å^3
• Polar Surface Area: 114.34 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: -0.73
• LOG S: -2.59
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 4