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

• ChemBase ID: 754497
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c12n(nc(c1)CNC(=O)c1nccnc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cnccn1)C1CCC1
• InChI: InChI=1S/C18H22N6O2/c25-17(16-11-19-5-6-20-16)21-10-14-9-15-12-23(7-2-8-24(15)22-14)18(26)13-3-1-4-13/h5-6,9,11,13H,1-4,7-8,10,12H2,(H,21,25)
• InChIKey: KCSWNJIQBQSRAO-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)pyrazine-2-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrazine-2-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.330043
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5670643
• LogD (pH = 7.4): -0.5670362
• Log P: -0.5670354
• Molar Refractivity: 105.9291 cm^3
• Polarizability: 35.992382 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.14
• LOG S: -2.98
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4