N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-3-ethoxy-4-(prop-2-en-1-yloxy)benzamide

• ChemBase ID: 714358
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)c1cc(c(cc1)OCC=C)OCC
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)Nc1ccnn1C(CC)C
• InChI: InChI=1S/C19H25N3O3/c1-5-12-25-16-9-8-15(13-17(16)24-7-3)19(23)21-18-10-11-20-22(18)14(4)6-2/h5,8-11,13-14H,1,6-7,12H2,2-4H3,(H,21,23)
• InChIKey: GNOXTEJXWYWZNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-3-ethoxy-4-(prop-2-en-1-yloxy)benzamide
• IUPAC Traditional name: 3-ethoxy-4-(prop-2-en-1-yloxy)-N-[2-(sec-butyl)pyrazol-3-yl]benzamide
• Synonyms: 4-(allyloxy)-N-(1-sec-butyl-1H-pyrazol-5-yl)-3-ethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.225931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6508315
• LogD (pH = 7.4): 3.6509008
• Log P: 3.6509023
• Molar Refractivity: 110.2773 cm^3
• Polarizability: 37.35216 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -4.76
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 9