3-cyclohexyl-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazole

• ChemBase ID: 862925
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: c1(C(=O)N2Cc3c(scc3)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C17H21N3OS/c21-17(20-8-6-15-13(11-20)7-9-22-15)14-10-18-19-16(14)12-4-2-1-3-5-12/h7,9-10,12H,1-6,8,11H2,(H,18,19)
• InChIKey: SUMQIJMFMCZYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.171574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.497427
• LogD (pH = 7.4): 3.4974632
• Log P: 3.4975376
• Molar Refractivity: 89.3334 cm^3
• Polarizability: 33.264355 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: 3.04
• LOG S: -4.1
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2