4-[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole

• ChemBase ID: 501333
• Molecular Formular: C18H20N4OS2
• Molecular Mass: 372.5076
• Monoisotopic Mass: 372.10785328
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc(sc2)c2sccc2)C1)C(CC)C
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)c1csc(n1)c1cccs1)C
• InChI: InChI=1S/C18H20N4OS2/c1-3-11(2)16-12-9-22(7-6-13(12)20-21-16)18(23)14-10-25-17(19-14)15-5-4-8-24-15/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,20,21)
• InChIKey: HKCZAHKRBIGTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole
• IUPAC Traditional name: 4-[3-(sec-butyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole
• Synonyms: 3-sec-butyl-5-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6966453
• LogD (pH = 7.4): 3.6971
• Log P: 3.697106
• Molar Refractivity: 111.7491 cm^3
• Polarizability: 38.405098 Å^3
• Polar Surface Area: 61.88 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: 3.85
• LOG S: -5.2
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4