5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 543217
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c1(C(=O)N2Cc3c(sc(c3)C(=O)NC)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H24N4O2S/c1-20-18(24)16-9-13-11-23(8-7-15(13)26-16)19(25)14-10-21-22-17(14)12-5-3-2-4-6-12/h9-10,12H,2-8,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: JUQVTFUSLBXHAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.170515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7041829
• LogD (pH = 7.4): 2.7042189
• Log P: 2.7042935
• Molar Refractivity: 103.0926 cm^3
• Polarizability: 37.995064 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -3.49
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3