3-(benzenesulfonyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide

• ChemBase ID: 854509
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(CCC(=O)NCc1nn2c(c1)CNCCC2)c1ccccc1
• Canonical SMILES: O=C(CCS(=O)(=O)c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H22N4O3S/c22-17(7-10-25(23,24)16-5-2-1-3-6-16)19-12-14-11-15-13-18-8-4-9-21(15)20-14/h1-3,5-6,11,18H,4,7-10,12-13H2,(H,19,22)
• InChIKey: UFDIBUSTVPUYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• IUPAC Traditional name: 3-(benzenesulfonyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• Synonyms: 3-(phenylsulfonyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.752391
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1875062
• LogD (pH = 7.4): -1.5590122
• Log P: -0.3019371
• Molar Refractivity: 106.4972 cm^3
• Polarizability: 37.546757 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.96
• LOG S: -2.33
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6