1-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase ID: 840637
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)COc1cnccc1)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2)COc1cccnc1
• InChI: InChI=1S/C21H20N6O2/c28-20(14-29-16-5-3-8-22-12-16)26-9-4-10-27-15(13-26)11-19(25-27)21-23-17-6-1-2-7-18(17)24-21/h1-3,5-8,11-12H,4,9-10,13-14H2,(H,23,24)
• InChIKey: CDDSCWDHCXCFOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC Traditional name: 1-[2-(1H-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(pyridin-3-yloxy)ethanone
• Synonyms: 2-(1H-benzimidazol-2-yl)-5-[(pyridin-3-yloxy)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.2947637
• LogD (pH = 7.4): 1.3722802
• Log P: 1.3739429
• Molar Refractivity: 127.9945 cm^3
• Polarizability: 42.629395 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.216294
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.78
• LOG S: -3.55
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1