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

• ChemBase ID: 739565
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: c12n(nc(c1)CNC(=O)Cc1ccc(F)cc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H29FN4O/c23-18-9-7-17(8-10-18)13-22(28)24-15-19-14-21-16-26(11-4-12-27(21)25-19)20-5-2-1-3-6-20/h7-10,14,20H,1-6,11-13,15-16H2,(H,24,28)
• InChIKey: YRVXLFHCXUHJDQ-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-(4-fluorophenyl)acetamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(4-fluorophenyl)acetamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(4-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.568768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36650532
• LogD (pH = 7.4): 2.1397402
• Log P: 2.9533377
• Molar Refractivity: 119.6255 cm^3
• Polarizability: 41.51491 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: 2.38
• LOG S: -4.04
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5