N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpiperidine-1-sulfonamide

• ChemBase ID: 540147
• Molecular Formular: C16H27N5O3S
• Molecular Mass: 369.48228
• Monoisotopic Mass: 369.18346075
• SMILES: S(=O)(=O)(N1CCC(CC1)C)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C16H27N5O3S/c1-13-4-8-20(9-5-13)25(23,24)17-11-15-10-16-12-19(14(2)22)6-3-7-21(16)18-15/h10,13,17H,3-9,11-12H2,1-2H3
• InChIKey: WPBOHHXMFUSYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpiperidine-1-sulfonamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpiperidine-1-sulfonamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylpiperidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.952143
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9723995
• LogD (pH = 7.4): -0.9734362
• Log P: -0.9723584
• Molar Refractivity: 106.8039 cm^3
• Polarizability: 37.720417 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.7
• LOG S: -2.61
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 2