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

• ChemBase ID: 646742
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c12n(nc(c1)CNC(=O)c1cc3nccnc3cc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C20H24N6O/c1-2-8-25-9-3-10-26-17(14-25)12-16(24-26)13-23-20(27)15-4-5-18-19(11-15)22-7-6-21-18/h4-7,11-12H,2-3,8-10,13-14H2,1H3,(H,23,27)
• InChIKey: VTVIQOCWKHRTEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.599152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6957679
• LogD (pH = 7.4): 0.04181655
• Log P: 1.2363628
• Molar Refractivity: 115.0085 cm^3
• Polarizability: 40.7361 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -2.75
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5