2-{[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 332279
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CNC(=O)c1nn2c(c1)CN(CCC2)C(C)C
• InChI: InChI=1S/C16H22N6O2S/c1-11(2)21-5-3-6-22-12(10-21)8-13(20-22)15(24)18-9-14(23)19-16-17-4-7-25-16/h4,7-8,11H,3,5-6,9-10H2,1-2H3,(H,18,24)(H,17,19,23)
• InChIKey: CYJNWZMUFJBVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-({5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 5-isopropyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.61299
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.391832
• LogD (pH = 7.4): 0.261619
• Log P: 0.6398162
• Molar Refractivity: 108.0921 cm^3
• Polarizability: 35.93457 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: 0.43
• LOG S: -2.21
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5