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

• ChemBase ID: 462450
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c12n(nc(c1)CNC(=O)Cc1c(OC)cccc1)CCCN(C2)CC(C)C
• Canonical SMILES: COc1ccccc1CC(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)14-24-9-6-10-25-19(15-24)12-18(23-25)13-22-21(26)11-17-7-4-5-8-20(17)27-3/h4-5,7-8,12,16H,6,9-11,13-15H2,1-3H3,(H,22,26)
• InChIKey: BZDRDVCMEHDQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.179537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7668236
• LogD (pH = 7.4): 0.9865752
• Log P: 2.0979972
• Molar Refractivity: 118.6023 cm^3
• Polarizability: 41.42186 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: 1.6
• LOG S: -3.27
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7