2-(4-ethylphenoxy)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase ID: 857652
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(nn2c(c1)CN(C(=O)COc1ccc(cc1)CC)CCC2)C(=O)N1CCCC1
• Canonical SMILES: CCc1ccc(cc1)OCC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N4O3/c1-2-17-6-8-19(9-7-17)29-16-21(27)25-12-5-13-26-18(15-25)14-20(23-26)22(28)24-10-3-4-11-24/h6-9,14H,2-5,10-13,15-16H2,1H3
• InChIKey: OHPKKDIGOQWTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenoxy)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-ethylphenoxy)-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• Synonyms: 5-[(4-ethylphenoxy)acetyl]-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.530054
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9423659
• LogD (pH = 7.4): 1.9423667
• Log P: 1.9423667
• Molar Refractivity: 122.1943 cm^3
• Polarizability: 42.034927 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -3.37
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5