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

• ChemBase ID: 650103
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: c12c(C(c3c(nn(c3C)CC=C)C)CC(=O)N1)c(ns2)C
• Canonical SMILES: C=CCn1nc(c(c1C)C1CC(=O)Nc2c1c(C)ns2)C
• InChI: InChI=1S/C15H18N4OS/c1-5-6-19-10(4)13(8(2)17-19)11-7-12(20)16-15-14(11)9(3)18-21-15/h5,11H,1,6-7H2,2-4H3,(H,16,20)
• InChIKey: XTJLASUYPQDJAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.226084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6920133
• LogD (pH = 7.4): 1.6938167
• Log P: 1.6944629
• Molar Refractivity: 96.3292 cm^3
• Polarizability: 31.103355 Å^3
• Polar Surface Area: 59.81 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: 2.33
• LOG S: -3.39
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3