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

• ChemBase ID: 681728
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: c12n(nc(c1)CNC(=O)c1ncc(nc1)O)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cnc(cn1)O)C1CCC1
• InChI: InChI=1S/C18H22N6O3/c25-16-10-19-15(9-20-16)17(26)21-8-13-7-14-11-23(5-2-6-24(14)22-13)18(27)12-3-1-4-12/h7,9-10,12H,1-6,8,11H2,(H,20,25)(H,21,26)
• InChIKey: OOUHNRTUSRFPCT-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)-5-hydroxypyrazine-2-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-hydroxypyrazine-2-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-hydroxypyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.707413
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.27619836
• LogD (pH = 7.4): -0.2782467
• Log P: -0.27614316
• Molar Refractivity: 108.2235 cm^3
• Polarizability: 36.644356 Å^3
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.49
• LOG S: -2.79
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 4