5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 858266
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c1(c2cc(no2)C(=O)NC2CC3(OCC2)CCOCC3)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H24N4O4/c1-12-14(11-19-22(12)2)16-9-15(21-26-16)17(23)20-13-3-6-25-18(10-13)4-7-24-8-5-18/h9,11,13H,3-8,10H2,1-2H3,(H,20,23)
• InChIKey: YSJDDYKTMBRPPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(1,5-dimethylpyrazol-4-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-1,9-dioxaspiro[5.5]undec-4-ylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.814705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16134101
• LogD (pH = 7.4): -0.16125591
• Log P: -0.16125333
• Molar Refractivity: 107.0105 cm^3
• Polarizability: 36.997837 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.25
• LOG S: -3.54
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 3