2-{[5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 858263
• Molecular Formular: C15H20N6O2S
• Molecular Mass: 348.4233
• Monoisotopic Mass: 348.13684491
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CNC(=O)c1nn2c(c1)CN(CC2)C(C)C
• InChI: InChI=1S/C15H20N6O2S/c1-10(2)20-4-5-21-11(9-20)7-12(19-21)14(23)17-8-13(22)18-15-16-3-6-24-15/h3,6-7,10H,4-5,8-9H2,1-2H3,(H,17,23)(H,16,18,22)
• InChIKey: AIRLWDXSPPKSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-({5-isopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}formamido)-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 5-isopropyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.612643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31887013
• LogD (pH = 7.4): 0.54325265
• Log P: 0.57985646
• Molar Refractivity: 103.2267 cm^3
• Polarizability: 34.10661 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.45
• LOG S: -2.12
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5