5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-2-(propan-2-yl)-1,3-thiazole

• ChemBase ID: 575739
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1Cc2c(n[nH]c2CC1)C1CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C18H24N4OS/c1-10(2)17-19-11(3)16(24-17)18(23)22-8-7-14-13(9-22)15(21-20-14)12-5-4-6-12/h10,12H,4-9H2,1-3H3,(H,20,21)
• InChIKey: BNVSMWCVNQXLQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6755216
• LogD (pH = 7.4): 2.6760015
• Log P: 2.6760077
• Molar Refractivity: 96.3451 cm^3
• Polarizability: 35.931206 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.45
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3