1-cyclohexyl-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 525387
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: N1(C(=O)CN(Cc2cn(nc2)C)CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C22H31N5O2/c1-25-12-19(11-24-25)13-26-14-21(29-17-18-6-5-9-23-10-18)15-27(22(28)16-26)20-7-3-2-4-8-20/h5-6,9-12,20-21H,2-4,7-8,13-17H2,1H3
• InChIKey: IYHKIXRCJWOGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.71854293
• LogD (pH = 7.4): 1.5769851
• Log P: 1.6082333
• Molar Refractivity: 123.4189 cm^3
• Polarizability: 43.497135 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.79
• LOG S: -2.34
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6