2-{3-amino-2H,4H,6H-thieno[3,4-c]pyrazol-2-yl}-N-benzylacetamide

• ChemBase ID: 115583
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: n1(c(c2c(n1)CSC2)N)CC(=O)NCc1ccccc1
• Canonical SMILES: O=C(Cn1nc2c(c1N)CSC2)NCc1ccccc1
• InChI: InChI=1S/C14H16N4OS/c15-14-11-8-20-9-12(11)17-18(14)7-13(19)16-6-10-4-2-1-3-5-10/h1-5H,6-9,15H2,(H,16,19)
• InChIKey: PKBCVCAHIRBJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-amino-2H,4H,6H-thieno[3,4-c]pyrazol-2-yl}-N-benzylacetamide
• IUPAC Traditional name: 2-{3-amino-4H,6H-thieno[3,4-c]pyrazol-2-yl}-N-benzylacetamide
• Synonyms: 2-(3-amino-4H-thieno[3,4-c]pyrazol-2(6H)-yl)-N-benzylacetamide

Database IDs

• MDL Number: MFCD11986674
• PubChem SID: 162100345
• PubChem CID: 33677832

CALCULATED PROPERTIES

• Acid pKa: 14.937791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.67239827
• LogD (pH = 7.4): 0.67304665
• Log P: 0.67305493
• Molar Refractivity: 92.0067 cm^3
• Polarizability: 30.612038 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.034

Product Information

• Purity: 95+%