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

• ChemBase ID: 721425
• Molecular Formular: C20H34N4O2
• Molecular Mass: 362.50956
• Monoisotopic Mass: 362.26817635
• SMILES: c12n(nc(c1)CNC(=O)C(OCCC)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCCOC(C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C20H34N4O2/c1-3-12-26-16(2)20(25)21-14-17-13-19-15-23(10-7-11-24(19)22-17)18-8-5-4-6-9-18/h13,16,18H,3-12,14-15H2,1-2H3,(H,21,25)
• InChIKey: XRUQKGOXNGMNEC-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)-2-propoxypropanamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-propoxypropanamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-propoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.387957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33656302
• LogD (pH = 7.4): 1.4366716
• Log P: 2.2502692
• Molar Refractivity: 114.9071 cm^3
• Polarizability: 40.327057 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.53
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7