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

• ChemBase ID: 652948
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1c(cccc1C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1c(C)cccc1C
• InChI: InChI=1S/C22H30N4O/c1-16-6-3-7-17(2)21(16)15-25-10-5-11-26-20(14-25)12-19(24-26)13-23-22(27)18-8-4-9-18/h3,6-7,12,18H,4-5,8-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: YYJNTPHGIUZYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0635195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1026708
• LogD (pH = 7.4): 2.7635026
• Log P: 3.1527064
• Molar Refractivity: 120.3682 cm^3
• Polarizability: 41.70776 Å^3
• Polar Surface Area: 50.16 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: 1.92
• LOG S: -3.51
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5