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

• ChemBase ID: 762860
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c12n(nc(c1)CNC(=O)C1CCCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(C1CCCC1)NCc1cc2n(n1)CCCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H28N4O2/c24-18(14-5-1-2-6-14)20-12-16-11-17-13-22(9-4-10-23(17)21-16)19(25)15-7-3-8-15/h11,14-15H,1-10,12-13H2,(H,20,24)
• InChIKey: UUMDNQCOEYPJBJ-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)cyclopentanecarboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopentanecarboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.138702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2971896
• LogD (pH = 7.4): 1.2972178
• Log P: 1.2972183
• Molar Refractivity: 106.5456 cm^3
• Polarizability: 36.84103 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.6
• LOG S: -2.22
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4