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

• ChemBase ID: 670652
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c12n(nc(c1)CNC(=O)COc1c(C)cccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)COc1ccccc1C)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)13-24-9-6-10-25-19(14-24)11-18(23-25)12-22-21(26)15-27-20-8-5-4-7-17(20)3/h4-5,7-8,11,16H,6,9-10,12-15H2,1-3H3,(H,22,26)
• InChIKey: GTBULYACRTUKGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.394885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41316667
• LogD (pH = 7.4): 1.3402317
• Log P: 2.4516537
• Molar Refractivity: 118.4205 cm^3
• Polarizability: 41.348667 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: 2.65
• LOG S: -4.16
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7