1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)azocane

• ChemBase ID: 717009
• Molecular Formular: C15H25N3O
• Molecular Mass: 263.3785
• Monoisotopic Mass: 263.19976244
• SMILES: c1(C(=O)N2CCCCCCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C15H25N3O/c1-3-9-18-13(2)14(12-16-18)15(19)17-10-7-5-4-6-8-11-17/h12H,3-11H2,1-2H3
• InChIKey: UCOGIOAWDGILPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)azocane
• IUPAC Traditional name: 1-(5-methyl-1-propylpyrazole-4-carbonyl)azocane
• Synonyms: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5174494
• LogD (pH = 7.4): 2.5174928
• Log P: 2.5174935
• Molar Refractivity: 89.5995 cm^3
• Polarizability: 29.343172 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.46
• LOG S: -3.22
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3