N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase ID: 391534
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c12n(nc(c1)CNC(=O)C(=O)c1n(ccc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)C(=O)c1cccn1C)C1CCC1
• InChI: InChI=1S/C20H25N5O3/c1-23-8-3-7-17(23)18(26)19(27)21-12-15-11-16-13-24(9-4-10-25(16)22-15)20(28)14-5-2-6-14/h3,7-8,11,14H,2,4-6,9-10,12-13H2,1H3,(H,21,27)
• InChIKey: DROKQHKGAKHMPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.925419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5656504
• LogD (pH = 7.4): 0.5656674
• Log P: 0.5656792
• Molar Refractivity: 115.0894 cm^3
• Polarizability: 39.35182 Å^3
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.6
• LOG S: -2.79
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 5