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

• ChemBase ID: 649691
• Molecular Formular: C16H27N5O3S
• Molecular Mass: 369.48228
• Monoisotopic Mass: 369.18346075
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC2CCN(C(=O)C)CC2)CCC1)C
• Canonical SMILES: CC(=O)N1CCC(CC1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H27N5O3S/c1-13(22)19-8-4-14(5-9-19)17-11-15-10-16-12-20(25(2,23)24)6-3-7-21(16)18-15/h10,14,17H,3-9,11-12H2,1-2H3
• InChIKey: OLSRWVLFFSDQOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.977912
• LogD (pH = 7.4): -3.2812634
• Log P: -2.233607
• Molar Refractivity: 106.5983 cm^3
• Polarizability: 37.72046 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.95
• LOG S: -2.39
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3