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

• ChemBase ID: 487409
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C1CCC1)NCc1cc2n(n1)CCCN(C2)C1CCCCC1
• InChI: InChI=1S/C19H30N4O/c24-19(15-6-4-7-15)20-13-16-12-18-14-22(10-5-11-23(18)21-16)17-8-2-1-3-9-17/h12,15,17H,1-11,13-14H2,(H,20,24)
• InChIKey: IMCGYTVDVFRATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.316885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38617167
• LogD (pH = 7.4): 1.3870636
• Log P: 2.200661
• Molar Refractivity: 106.6874 cm^3
• Polarizability: 37.06227 Å^3
• Polar Surface Area: 50.16 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: 1.64
• LOG S: -3.01
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4