3-chloro-6-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 316350
• Molecular Formular: C14H14ClN5OS2
• Molecular Mass: 367.87686
• Monoisotopic Mass: 367.03282977
• SMILES: c12n(nc(c1Cl)C(=O)NCc1nc(sc1)CSC)cc(cn2)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C14H14ClN5OS2/c1-8-3-16-13-11(15)12(19-20(13)5-8)14(21)17-4-9-6-23-10(18-9)7-22-2/h3,5-6H,4,7H2,1-2H3,(H,17,21)
• InChIKey: ZUUJXQWLQSSHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: 3-chloro-6-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: 3-chloro-6-methyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.001494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4319315
• LogD (pH = 7.4): 2.4318855
• Log P: 2.4319825
• Molar Refractivity: 103.4424 cm^3
• Polarizability: 34.996372 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.61
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 5