N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-benzoxepine-4-carboxamide

• ChemBase ID: 398432
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n12c(cc(n1)CNC(=O)C1=Cc3c(OC=C1)cccc3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1=Cc2ccccc2OC=C1)C
• InChI: InChI=1S/C22H26N4O2/c1-16(2)14-25-8-9-26-20(15-25)12-19(24-26)13-23-22(27)18-7-10-28-21-6-4-3-5-17(21)11-18/h3-7,10-12,16H,8-9,13-15H2,1-2H3,(H,23,27)
• InChIKey: LHJFBSLCSIMQEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-benzoxepine-4-carboxamide
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1223545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.010596283
• LogD (pH = 7.4): 1.7576989
• Log P: 2.4971263
• Molar Refractivity: 122.1498 cm^3
• Polarizability: 42.12506 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.45
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5