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

• ChemBase ID: 469828
• Molecular Formular: C19H32N4
• Molecular Mass: 316.48418
• Monoisotopic Mass: 316.26269704
• SMILES: c12n(nc(c1)CNC1CCCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCCn2c(C1)cc(n2)CNC1CCCC1
• InChI: InChI=1S/C19H32N4/c1-2-9-18(10-3-1)22-11-6-12-23-19(15-22)13-17(21-23)14-20-16-7-4-5-8-16/h13,16,18,20H,1-12,14-15H2
• InChIKey: NWABOOSMZGFPGW-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)cyclopentanamine
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopentanamine
• Synonyms: N-[(5-cyclohexyl-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): -2.4709182
• LogD (pH = 7.4): 0.922708
• Log P: 2.9447317
• Molar Refractivity: 106.4312 cm^3
• Polarizability: 37.39427 Å^3
• Polar Surface Area: 33.09 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: 2.99
• LOG S: -3.05
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4