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

• ChemBase ID: 517475
• Molecular Formular: C16H18FN3O4S
• Molecular Mass: 367.3952232
• Monoisotopic Mass: 367.10020529
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CCC(=O)O)CCC1)c1c(F)cccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C16H18FN3O4S/c17-14-4-1-2-5-15(14)25(23,24)19-8-3-9-20-13(11-19)10-12(18-20)6-7-16(21)22/h1-2,4-5,10H,3,6-9,11H2,(H,21,22)
• InChIKey: RWHRXFHOJWZHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4750662
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.938184
• LogD (pH = 7.4): -2.2989597
• Log P: 0.9406026
• Molar Refractivity: 100.0004 cm^3
• Polarizability: 34.49844 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: 0.85
• LOG S: -2.21
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4