N-ethyl-N-(oxolan-2-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 535325
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C18H23N3O3/c1-2-21(12-16-9-6-10-23-16)18(22)17-11-14(19-20-17)13-24-15-7-4-3-5-8-15/h3-5,7-8,11,16H,2,6,9-10,12-13H2,1H3,(H,19,20)
• InChIKey: DPONHKZMYMFFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(oxolan-2-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-(oxolan-2-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-ethyl-5-(phenoxymethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.081686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2234602
• LogD (pH = 7.4): 2.2225916
• Log P: 2.2234726
• Molar Refractivity: 92.2018 cm^3
• Polarizability: 34.95446 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -1.98
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7