2-(1H-1,2,3,4-tetrazol-1-yl)-1-[2-(thiomorpholin-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase ID: 644967
• Molecular Formular: C15H22N8OS
• Molecular Mass: 362.45318
• Monoisotopic Mass: 362.16372836
• SMILES: c12n(nc(c1)CN1CCSCC1)CCCN(C(=O)Cn1nnnc1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CN1CCSCC1)Cn1cnnn1
• InChI: InChI=1S/C15H22N8OS/c24-15(11-22-12-16-18-19-22)21-2-1-3-23-14(10-21)8-13(17-23)9-20-4-6-25-7-5-20/h8,12H,1-7,9-11H2
• InChIKey: RKKLKKOTXKPRHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3,4-tetrazol-1-yl)-1-[2-(thiomorpholin-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3,4-tetrazol-1-yl)-1-[2-(thiomorpholin-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• Synonyms: 5-(1H-tetrazol-1-ylacetyl)-2-(4-thiomorpholinylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.2005646
• LogD (pH = 7.4): -1.2327404
• Log P: -1.184099
• Molar Refractivity: 120.9053 cm^3
• Polarizability: 36.45234 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.0
• LOG S: -2.3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 4