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

• ChemBase ID: 566415
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c12n(nc(c1)CNC(=O)CN(c1ccccc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CN(c1ccccc1)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C23H33N5O/c1-26(20-9-4-2-5-10-20)18-23(29)24-16-19-15-22-17-27(13-8-14-28(22)25-19)21-11-6-3-7-12-21/h2,4-5,9-10,15,21H,3,6-8,11-14,16-18H2,1H3,(H,24,29)
• InChIKey: ZKBBFMGORCTUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-[methyl(phenyl)amino]acetamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-[methyl(phenyl)amino]acetamide
• Synonyms: N~1~-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N~2~-methyl-N~2~-phenylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17208198
• LogD (pH = 7.4): 1.9453175
• Log P: 2.7589147
• Molar Refractivity: 128.6147 cm^3
• Polarizability: 44.845596 Å^3
• Polar Surface Area: 53.4 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: 2.59
• LOG S: -4.29
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6