3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase ID: 518886
• Molecular Formular: C14H22N4OS
• Molecular Mass: 294.41568
• Monoisotopic Mass: 294.15143234
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H22N4OS/c19-14(17-6-8-20-9-7-17)3-2-12-10-13-11-15-4-1-5-18(13)16-12/h10,15H,1-9,11H2
• InChIKey: PSCNMPNPZNBCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(thiomorpholin-4-yl)propan-1-one
• Synonyms: 2-[3-oxo-3-(4-thiomorpholinyl)propyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1701443
• LogD (pH = 7.4): -1.5487181
• Log P: -0.27430817
• Molar Refractivity: 93.4438 cm^3
• Polarizability: 31.65415 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.23
• LOG S: -2.46
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3