2-benzyl-4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-thiazole

• ChemBase ID: 393401
• Molecular Formular: C21H22N4OS
• Molecular Mass: 378.49058
• Monoisotopic Mass: 378.15143234
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc(sc2)Cc2ccccc2)C1)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4OS/c26-21(18-13-27-19(22-18)11-14-5-2-1-3-6-14)25-10-9-17-16(12-25)20(24-23-17)15-7-4-8-15/h1-3,5-6,13,15H,4,7-12H2,(H,23,24)
• InChIKey: MTTIGHAMQLFHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3884335
• LogD (pH = 7.4): 3.3888607
• Log P: 3.3888662
• Molar Refractivity: 107.118 cm^3
• Polarizability: 40.06005 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: 3.48
• LOG S: -4.92
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4