5-(3-acetylphenoxymethyl)-N-cyclopentyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 503449
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)NC1CCCC1
• InChI: InChI=1S/C18H21N3O3/c1-12(22)13-5-4-8-16(9-13)24-11-15-10-17(21-20-15)18(23)19-14-6-2-3-7-14/h4-5,8-10,14H,2-3,6-7,11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: UEBCIFVJUJKLJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-acetylphenoxymethyl)-N-cyclopentyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-acetylphenoxymethyl)-N-cyclopentyl-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-acetylphenoxy)methyl]-N-cyclopentyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.110089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1366436
• LogD (pH = 7.4): 2.128571
• Log P: 2.1367488
• Molar Refractivity: 91.1178 cm^3
• Polarizability: 34.317932 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -5.16
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 6