3-[5-(dimethylsulfamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase ID: 357794
• Molecular Formular: C12H20N4O4S
• Molecular Mass: 316.3766
• Monoisotopic Mass: 316.12052614
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CCC(=O)O)CCC1)N(C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H20N4O4S/c1-14(2)21(19,20)15-6-3-7-16-11(9-15)8-10(13-16)4-5-12(17)18/h8H,3-7,9H2,1-2H3,(H,17,18)
• InChIKey: VFMZDACAOOGLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(dimethylsulfamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(dimethylsulfamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• Synonyms: 3-{5-[(dimethylamino)sulfonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5929432
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0888393
• LogD (pH = 7.4): -4.5275764
• Log P: -1.1795976
• Molar Refractivity: 88.2031 cm^3
• Polarizability: 30.459785 Å^3
• Polar Surface Area: 95.74 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: -1.89
• LOG S: -0.81
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3