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

• ChemBase ID: 413863
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c12n(nc(c1)CNC(=O)Cc1cc(ccc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(Cc1cccc(c1)C)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C22H28N4O2/c1-16-5-2-6-17(11-16)12-21(27)23-14-19-13-20-15-25(9-4-10-26(20)24-19)22(28)18-7-3-8-18/h2,5-6,11,13,18H,3-4,7-10,12,14-15H2,1H3,(H,23,27)
• InChIKey: LGZJLNRAIALDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.12157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9760172
• LogD (pH = 7.4): 1.9760455
• Log P: 1.976046
• Molar Refractivity: 119.7075 cm^3
• Polarizability: 41.54601 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.19
• LOG S: -2.99
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5