4-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one

• ChemBase ID: 759792
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c12c(C(c3c(n(nc3)c3ccc(cc3)OC)C)CC(=O)N1)c(ns2)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C1CC(=O)Nc2c1c(C)ns2
• InChI: InChI=1S/C18H18N4O2S/c1-10-17-14(8-16(23)20-18(17)25-21-10)15-9-19-22(11(15)2)12-4-6-13(24-3)7-5-12/h4-7,9,14H,8H2,1-3H3,(H,20,23)
• InChIKey: YJVPUMGXWBZXPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• IUPAC Traditional name: 4-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-3-methyl-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• Synonyms: 4-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-3-methyl-4,7-dihydroisothiazolo[5,4-b]pyridin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.226115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3315048
• LogD (pH = 7.4): 2.331507
• Log P: 2.3321302
• Molar Refractivity: 98.4965 cm^3
• Polarizability: 36.830482 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -4.59
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3