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

• ChemBase ID: 551936
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C22H30N4O2/c1-16-11-17(7-8-21(16)28-2)14-25-9-4-10-26-20(15-25)12-19(24-26)13-23-22(27)18-5-3-6-18/h7-8,11-12,18H,3-6,9-10,13-15H2,1-2H3,(H,23,27)
• InChIKey: YIHUCBOWXCDSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.147175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5129727
• LogD (pH = 7.4): 2.1406221
• Log P: 2.4816136
• Molar Refractivity: 121.7902 cm^3
• Polarizability: 42.457504 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -3.16
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6