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

• ChemBase ID: 778944
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC1CCCC1
• Canonical SMILES: O=C(C1CCC1)NCc1cc2n(n1)CCCN(C2)CC1CCCC1
• InChI: InChI=1S/C19H30N4O/c24-19(16-7-3-8-16)20-12-17-11-18-14-22(9-4-10-23(18)21-17)13-15-5-1-2-6-15/h11,15-16H,1-10,12-14H2,(H,20,24)
• InChIKey: GJYOVUGIWSZUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.69388026
• LogD (pH = 7.4): 1.0741231
• Log P: 2.071105
• Molar Refractivity: 106.8172 cm^3
• Polarizability: 37.062275 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -2.98
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5