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

• ChemBase ID: 511660
• Molecular Formular: C14H25N5O3S
• Molecular Mass: 343.445
• Monoisotopic Mass: 343.16781069
• SMILES: S(=O)(=O)(N(C(C)C)C)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CC(N(S(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C)C)C
• InChI: InChI=1S/C14H25N5O3S/c1-11(2)17(4)23(21,22)15-9-13-8-14-10-18(12(3)20)6-5-7-19(14)16-13/h8,11,15H,5-7,9-10H2,1-4H3
• InChIKey: INGFDSWJSMSVCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[methyl(propan-2-yl)sulfamoyl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-({[isopropyl(methyl)sulfamoyl]amino}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]-N-isopropyl-N-methylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.105102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3363976
• LogD (pH = 7.4): -1.337119
• Log P: -1.3363607
• Molar Refractivity: 99.2807 cm^3
• Polarizability: 34.773315 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: 4
• H Donor: 1
• Log P: -1.08
• LOG S: -2.09
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3