3-(5-methylthiophen-2-yl)-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazole

• ChemBase ID: 525595
• Molecular Formular: C16H15N3OS2
• Molecular Mass: 329.4398
• Monoisotopic Mass: 329.06565412
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C16H15N3OS2/c1-10-2-3-15(22-10)12-8-13(18-17-12)16(20)19-6-4-14-11(9-19)5-7-21-14/h2-3,5,7-8H,4,6,9H2,1H3,(H,17,18)
• InChIKey: KDINCDFJQJESSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylthiophen-2-yl)-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazole
• IUPAC Traditional name: 3-(5-methylthiophen-2-yl)-5-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazole
• Synonyms: 5-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.959775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6285994
• LogD (pH = 7.4): 3.6172376
• Log P: 3.6287508
• Molar Refractivity: 90.1276 cm^3
• Polarizability: 34.395523 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.1
• LOG S: -3.4
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2