2-(4-fluoro-3-methylphenyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

• ChemBase ID: 575485
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: c12n(nc(c1)CNC(=O)Cc1cc(c(cc1)F)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cc1ccc(c(c1)C)F)C
• InChI: InChI=1S/C21H29FN4O/c1-15(2)13-25-7-4-8-26-19(14-25)11-18(24-26)12-23-21(27)10-17-5-6-20(22)16(3)9-17/h5-6,9,11,15H,4,7-8,10,12-14H2,1-3H3,(H,23,27)
• InChIKey: QJSCNHVNJKEKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3-methylphenyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-fluoro-3-methylphenyl)-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• Synonyms: 2-(4-fluoro-3-methylphenyl)-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.708786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04697109
• LogD (pH = 7.4): 1.8003697
• Log P: 2.9117918
• Molar Refractivity: 117.3967 cm^3
• Polarizability: 40.325756 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: 2.19
• LOG S: -3.79
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6