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

• ChemBase ID: 597285
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(C(=O)N(CC2OCCC2)CCOc2ccccc2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-2-15-13-18(21-20-15)19(23)22(14-17-9-6-11-24-17)10-12-25-16-7-4-3-5-8-16/h3-5,7-8,13,17H,2,6,9-12,14H2,1H3,(H,20,21)
• InChIKey: RYHSBFBHNVSFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.780505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.389818
• LogD (pH = 7.4): 2.388206
• Log P: 2.389968
• Molar Refractivity: 96.52 cm^3
• Polarizability: 36.715446 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -2.77
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8