2-[5-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 732896
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c12c(CN(C(=O)c3cc4c(nc(s4)N)c(c3)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C16H17N5O2S/c1-9-4-10(5-13-14(9)19-16(17)24-13)15(23)20-7-11-6-18-21(2-3-22)12(11)8-20/h4-6,22H,2-3,7-8H2,1H3,(H2,17,19)
• InChIKey: VOAWCPICDPRWPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• Synonyms: 2-[5-[(2-amino-4-methyl-1,3-benzothiazol-6-yl)carbonyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.377653
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8820275
• LogD (pH = 7.4): 0.91325504
• Log P: 0.9136692
• Molar Refractivity: 103.4558 cm^3
• Polarizability: 34.951164 Å^3
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.72
• LOG S: -2.4
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 3