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

• ChemBase ID: 843344
• Molecular Formular: C17H30N4
• Molecular Mass: 290.4469
• Monoisotopic Mass: 290.24704698
• SMILES: c12n(nc(c1)CNC1CCCC1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC1CCCC1)C
• InChI: InChI=1S/C17H30N4/c1-14(2)12-20-8-5-9-21-17(13-20)10-16(19-21)11-18-15-6-3-4-7-15/h10,14-15,18H,3-9,11-13H2,1-2H3
• InChIKey: QYLYJBZOTQJCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclopentanamine
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclopentanamine
• Synonyms: N-[(5-isobutyl-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): -3.3064365
• LogD (pH = 7.4): 0.07427089
• Log P: 2.3897643
• Molar Refractivity: 99.1612 cm^3
• Polarizability: 34.43949 Å^3
• Polar Surface Area: 33.09 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: 2.34
• LOG S: -2.31
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5