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

• ChemBase ID: 857604
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(C(=O)NC2CC3(OCC2)CCOCC3)oc(cc1)Cn1nccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H23N3O4/c22-17(16-3-2-15(25-16)13-21-8-1-7-19-21)20-14-4-9-24-18(12-14)5-10-23-11-6-18/h1-3,7-8,14H,4-6,9-13H2,(H,20,22)
• InChIKey: YAKGAHYFSIWALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-5-(1H-pyrazol-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.301545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.026165916
• LogD (pH = 7.4): 0.02628249
• Log P: 0.026284024
• Molar Refractivity: 102.6581 cm^3
• Polarizability: 34.767803 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.19
• LOG S: -3.13
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4