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

• ChemBase ID: 703394
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1Cc2c(sc(c2)C(=O)N)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCc2c(C1)cc(s2)C(=O)N)C)C
• InChI: InChI=1S/C17H22N4O2S/c1-10(2)6-12-8-13(20(3)19-12)17(23)21-5-4-14-11(9-21)7-15(24-14)16(18)22/h7-8,10H,4-6,9H2,1-3H3,(H2,18,22)
• InChIKey: JYSIVSHQLVEHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.432301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8428319
• LogD (pH = 7.4): 1.8429152
• Log P: 1.8429159
• Molar Refractivity: 105.8637 cm^3
• Polarizability: 34.971066 Å^3
• Polar Surface Area: 81.22 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: 0.24
• LOG S: -3.24
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 4