2-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1,2-oxazinane

• ChemBase ID: 501068
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1(C(=O)N2OCCCC2)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N1CCCCO1
• InChI: InChI=1S/C14H19N5O2/c1-10-7-11(2)18(17-10)9-12-8-13(16-15-12)14(20)19-5-3-4-6-21-19/h7-8H,3-6,9H2,1-2H3,(H,15,16)
• InChIKey: LIOXGLVIQZHSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1,2-oxazinane
• IUPAC Traditional name: 2-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1,2-oxazinane
• Synonyms: 2-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.163223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9187384
• LogD (pH = 7.4): 0.92067456
• Log P: 0.92143875
• Molar Refractivity: 90.2711 cm^3
• Polarizability: 29.05457 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.8
• LOG S: -3.82
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 3