N-ethyl-N-(oxolan-2-ylmethyl)-3-(1H-pyrazol-4-yl)benzamide

• ChemBase ID: 722195
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: C(=O)(N(CC1OCCC1)CC)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1c[nH]nc1)CC1CCCO1
• InChI: InChI=1S/C17H21N3O2/c1-2-20(12-16-7-4-8-22-16)17(21)14-6-3-5-13(9-14)15-10-18-19-11-15/h3,5-6,9-11,16H,2,4,7-8,12H2,1H3,(H,18,19)
• InChIKey: OZJPVUPTJYMHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(oxolan-2-ylmethyl)-3-(1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: N-ethyl-N-(oxolan-2-ylmethyl)-3-(1H-pyrazol-4-yl)benzamide
• Synonyms: N-ethyl-3-(1H-pyrazol-4-yl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9979616
• LogD (pH = 7.4): 1.9980435
• Log P: 1.9980446
• Molar Refractivity: 86.7567 cm^3
• Polarizability: 33.771156 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.03
• LOG S: -2.26
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5