2-{3-amino-2H,4H,6H-thieno[3,4-c]pyrazol-2-yl}-N-(2-phenylethyl)acetamide

• ChemBase ID: 115586
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: n1(c(c2c(n1)CSC2)N)CC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(Cn1nc2c(c1N)CSC2)NCCc1ccccc1
• InChI: InChI=1S/C15H18N4OS/c16-15-12-9-21-10-13(12)18-19(15)8-14(20)17-7-6-11-4-2-1-3-5-11/h1-5H,6-10,16H2,(H,17,20)
• InChIKey: GYPQLHGJERFMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986677
• PubChem SID: 162101470
• PubChem CID: 33677845

CALCULATED PROPERTIES

• Acid pKa: 15.180026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.96105945
• LogD (pH = 7.4): 0.9617079
• Log P: 0.9617162
• Molar Refractivity: 96.7617 cm^3
• Polarizability: 32.453438 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.122

Product Information

• Purity: 95+%