5-fluoro-2-{5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 411584
• Molecular Formular: C21H20FN5O
• Molecular Mass: 377.4148032
• Monoisotopic Mass: 377.16518851
• SMILES: c1(c2nc3c([nH]2)ccc(c3)F)nn2c(c1)CN(C/C=C/c1occc1)CCC2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)c1nn2c(c1)CN(CCC2)C/C=C/c1ccco1
• InChI: InChI=1S/C21H20FN5O/c22-15-6-7-18-19(12-15)24-21(23-18)20-13-16-14-26(9-3-10-27(16)25-20)8-1-4-17-5-2-11-28-17/h1-2,4-7,11-13H,3,8-10,14H2,(H,23,24)/b4-1+
• InChIKey: GWKLSFXFTBESQI-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-{5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 2-(5-fluoro-1H-benzimidazol-2-yl)-5-[(2E)-3-(2-furyl)prop-2-en-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.291578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3116425
• LogD (pH = 7.4): 2.9891503
• Log P: 3.3851547
• Molar Refractivity: 127.4566 cm^3
• Polarizability: 41.277973 Å^3
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -4.33
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 4