N-(2-ethylphenyl)-2-oxo-2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetamide

• ChemBase ID: 461607
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)Nc1c(CC)cccc1)CCC2)C(=O)N1CCCC1
• Canonical SMILES: CCc1ccccc1NC(=O)C(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H27N5O3/c1-2-16-8-3-4-9-18(16)23-20(28)22(30)26-12-7-13-27-17(15-26)14-19(24-27)21(29)25-10-5-6-11-25/h3-4,8-9,14H,2,5-7,10-13,15H2,1H3,(H,23,28)
• InChIKey: ZNQFIZGLSXBJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-2-oxo-2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetamide
• IUPAC Traditional name: N-(2-ethylphenyl)-2-oxo-2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetamide
• Synonyms: N-(2-ethylphenyl)-2-oxo-2-[2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.322376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8193576
• LogD (pH = 7.4): 1.8193098
• Log P: 1.8193592
• Molar Refractivity: 126.3044 cm^3
• Polarizability: 42.57242 Å^3
• Polar Surface Area: 87.54 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: 1.51
• LOG S: -3.48
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4