N-methyl-5-[2-(1H-pyrazol-1-yl)butanoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 646190
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)C(n1nccc1)CC)C2
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cc(s2)C(=O)NC)n1cccn1
• InChI: InChI=1S/C16H20N4O2S/c1-3-12(20-7-4-6-18-20)16(22)19-8-5-13-11(10-19)9-14(23-13)15(21)17-2/h4,6-7,9,12H,3,5,8,10H2,1-2H3,(H,17,21)
• InChIKey: WFUQSCMIWMNIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[2-(1H-pyrazol-1-yl)butanoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: N-methyl-5-[2-(pyrazol-1-yl)butanoyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: N-methyl-5-[2-(1H-pyrazol-1-yl)butanoyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.784573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4946796
• LogD (pH = 7.4): 1.4947827
• Log P: 1.4947841
• Molar Refractivity: 100.3612 cm^3
• Polarizability: 33.49525 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -2.58
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4