4-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazole

• ChemBase ID: 468327
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: c12CN(C(=O)c3ncsc3)CCc1[nH]nc2CCC(C)C
• Canonical SMILES: CC(CCc1n[nH]c2c1CN(CC2)C(=O)c1cscn1)C
• InChI: InChI=1S/C15H20N4OS/c1-10(2)3-4-12-11-7-19(6-5-13(11)18-17-12)15(20)14-8-21-9-16-14/h8-10H,3-7H2,1-2H3,(H,17,18)
• InChIKey: DWEJQRPLOVNRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazole
• IUPAC Traditional name: 4-[3-(3-methylbutyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazole
• Synonyms: 3-(3-methylbutyl)-5-(1,3-thiazol-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0832047
• LogD (pH = 7.4): 2.0837817
• Log P: 2.083789
• Molar Refractivity: 84.3327 cm^3
• Polarizability: 31.303158 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: 2.39
• LOG S: -3.46
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4