N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 760280
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c12n(nc(c1)CNC(=O)c1cn(c(=O)cc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(=O)n(c1)C)C1CCC1
• InChI: InChI=1S/C20H25N5O3/c1-23-12-15(6-7-18(23)26)19(27)21-11-16-10-17-13-24(8-3-9-25(17)22-16)20(28)14-4-2-5-14/h6-7,10,12,14H,2-5,8-9,11,13H2,1H3,(H,21,27)
• InChIKey: UIBIRANKEXLGJA-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)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methyl-6-oxopyridine-3-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.958185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47280684
• LogD (pH = 7.4): -0.4727781
• Log P: -0.47277772
• Molar Refractivity: 116.2419 cm^3
• Polarizability: 39.437584 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: -1.14
• LOG S: -2.33
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 4