2-(4-amino-1H-pyrazol-1-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide

• ChemBase ID: 671628
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: n1(ncc(c1)N)CC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1ncc(c1)N)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C15H18N4O3/c16-11-7-18-19(8-11)9-15(20)17-6-5-12-10-21-13-3-1-2-4-14(13)22-12/h1-4,7-8,12H,5-6,9-10,16H2,(H,17,20)
• InChIKey: SUJPEWYTJXFBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide
• Synonyms: 2-(4-amino-1H-pyrazol-1-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.853846
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.09855565
• LogD (pH = 7.4): -0.098523535
• Log P: -0.09852311
• Molar Refractivity: 92.0473 cm^3
• Polarizability: 30.789173 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.12
• LOG S: -2.82
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5