2-[2-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetic acid

• ChemBase ID: 765942
• Molecular Formular: C19H23FN6O2
• Molecular Mass: 386.4233232
• Monoisotopic Mass: 386.18665223
• SMILES: c12n(nc(c1)CN(Cc1nc3c([nH]1)cc(cc3)F)C)CCCN(C2)CC(=O)O
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1nn2c(c1)CN(CCC2)CC(=O)O
• InChI: InChI=1S/C19H23FN6O2/c1-24(11-18-21-16-4-3-13(20)7-17(16)22-18)9-14-8-15-10-25(12-19(27)28)5-2-6-26(15)23-14/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,21,22)(H,27,28)
• InChIKey: DJCBLVLYITVLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetic acid
• IUPAC Traditional name: [2-({[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetic acid
• Synonyms: [2-{[[(6-fluoro-1H-benzimidazol-2-yl)methyl](methyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1142547
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1184716
• LogD (pH = 7.4): -1.8926897
• Log P: -1.8726393
• Molar Refractivity: 113.4496 cm^3
• Polarizability: 40.042522 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.37
• LOG S: -5.26
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 6