2-benzyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 659521
• Molecular Formular: C18H15N5OS
• Molecular Mass: 349.4096
• Monoisotopic Mass: 349.09973113
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H15N5OS/c24-18(20-10-14-11-21-23-8-4-7-19-17(14)23)15-12-25-16(22-15)9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,20,24)
• InChIKey: SJXWSKWHYDJLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.45379
• LogD (pH = 7.4): 2.4538095
• Log P: 2.4538097
• Molar Refractivity: 106.3603 cm^3
• Polarizability: 35.813084 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: 1.63
• LOG S: -3.14
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 5