5-methyl-N-(4-phenylbutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 648713
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCCCc1ccccc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCCCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-22-12-7-13-23-17(15-22)14-18(21-23)19(24)20-11-6-5-10-16-8-3-2-4-9-16/h2-4,8-9,14H,5-7,10-13,15H2,1H3,(H,20,24)
• InChIKey: HCJLVQZBIVWPMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-(4-phenylbutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-(4-phenylbutyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-methyl-N-(4-phenylbutyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98351467
• LogD (pH = 7.4): 2.3616595
• Log P: 2.513377
• Molar Refractivity: 108.4507 cm^3
• Polarizability: 36.784863 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.59
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6