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

• ChemBase ID: 689299
• Molecular Formular: C15H21N5OS2
• Molecular Mass: 351.49014
• Monoisotopic Mass: 351.11875232
• SMILES: n12nc(cc1CNCCC2)CNC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C15H21N5OS2/c1-2-22-15-18-12(10-23-15)7-14(21)17-8-11-6-13-9-16-4-3-5-20(13)19-11/h6,10,16H,2-5,7-9H2,1H3,(H,17,21)
• InChIKey: AWERAJACEWKUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.447795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6471279
• LogD (pH = 7.4): -0.018617114
• Log P: 1.2384576
• Molar Refractivity: 104.9666 cm^3
• Polarizability: 36.106903 Å^3
• Polar Surface Area: 71.84 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: -0.06
• LOG S: -3.02
• Polar Surface Area: 71.84 Å^2