4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 579949
• Molecular Formular: C16H24ClN5O
• Molecular Mass: 337.84766
• Monoisotopic Mass: 337.16693809
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCOC(C1)Cn1cccn1)Cl)C
• InChI: InChI=1S/C16H24ClN5O/c1-3-15-14(16(17)20(2)19-15)12-21-7-5-9-23-13(10-21)11-22-8-4-6-18-22/h4,6,8,13H,3,5,7,9-12H2,1-2H3
• InChIKey: CXVYDKSZBVSZBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.17296803
• LogD (pH = 7.4): 1.3710048
• Log P: 1.6242713
• Molar Refractivity: 114.1309 cm^3
• Polarizability: 35.13095 Å^3
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -2.71
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 5