1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-(thiophen-2-yl)azetidine

• ChemBase ID: 633892
• Molecular Formular: C15H13ClN4OS
• Molecular Mass: 332.80792
• Monoisotopic Mass: 332.04985974
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1C(c2sccc2)CC1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCC1c1cccs1
• InChI: InChI=1S/C15H13ClN4OS/c1-9-7-17-14-12(16)13(18-20(14)8-9)15(21)19-5-4-10(19)11-3-2-6-22-11/h2-3,6-8,10H,4-5H2,1H3
• InChIKey: ZYYNNEPSGHBMCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-(thiophen-2-yl)azetidine
• IUPAC Traditional name: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-(thiophen-2-yl)azetidine
• Synonyms: 3-chloro-6-methyl-2-{[2-(2-thienyl)azetidin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0398378
• LogD (pH = 7.4): 3.0398378
• Log P: 3.0398378
• Molar Refractivity: 96.1885 cm^3
• Polarizability: 32.049885 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.96
• LOG S: -2.45
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 2