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

• ChemBase ID: 387151
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: c12n(nc(c1)CNC1CCCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC1CCCC1)C1CCC1
• InChI: InChI=1S/C18H28N4O/c23-18(14-5-3-6-14)21-9-4-10-22-17(13-21)11-16(20-22)12-19-15-7-1-2-8-15/h11,14-15,19H,1-10,12-13H2
• InChIKey: XAWSDQPDRKWVLE-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)cyclopentanamine
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopentanamine
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclopentanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2868398
• LogD (pH = 7.4): 0.34298608
• Log P: 1.5967203
• Molar Refractivity: 101.6884 cm^3
• Polarizability: 35.300896 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: 1.38
• LOG S: -2.69
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4