1-(2-{[(1,4-dithiepan-6-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one

• ChemBase ID: 769781
• Molecular Formular: C15H24N4OS2
• Molecular Mass: 340.50726
• Monoisotopic Mass: 340.13915341
• SMILES: c12n(nc(c1)CNC1CSCCSC1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC1CSCCSC1
• InChI: InChI=1S/C15H24N4OS2/c1-12(20)18-3-2-4-19-15(9-18)7-13(17-19)8-16-14-10-21-5-6-22-11-14/h7,14,16H,2-6,8-11H2,1H3
• InChIKey: IORGNYGOVVGINX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(1,4-dithiepan-6-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-{2-[(1,4-dithiepan-6-ylamino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,4-dithiepan-6-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.299801
• LogD (pH = 7.4): -0.58645993
• Log P: -0.028736837
• Molar Refractivity: 105.6344 cm^3
• Polarizability: 36.6354 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: 0.1
• LOG S: -3.08
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3