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

• ChemBase ID: 864471
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CCC(=O)O)CCC1)c1c(C)cccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)S(=O)(=O)c1ccccc1C
• InChI: InChI=1S/C17H21N3O4S/c1-13-5-2-3-6-16(13)25(23,24)19-9-4-10-20-15(12-19)11-14(18-20)7-8-17(21)22/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,21,22)
• InChIKey: VMUCKVVNEINBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5370104
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.50678134
• LogD (pH = 7.4): -1.9094597
• Log P: 1.3268205
• Molar Refractivity: 104.8252 cm^3
• Polarizability: 36.499264 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -2.74
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4