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

• ChemBase ID: 865479
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc(sc2)C)C1)C(C)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C14H18N4OS/c1-8(2)13-10-6-18(5-4-11(10)16-17-13)14(19)12-7-20-9(3)15-12/h7-8H,4-6H2,1-3H3,(H,16,17)
• InChIKey: XQQXQDKCRNDMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5731941
• LogD (pH = 7.4): 1.5736774
• Log P: 1.5736836
• Molar Refractivity: 79.5973 cm^3
• Polarizability: 29.39125 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -2.88
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2