N-(2-fluoroethyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 496328
• Molecular Formular: C14H16FN3O3
• Molecular Mass: 293.2935432
• Monoisotopic Mass: 293.11756961
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCCF
• Canonical SMILES: FCCNC(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C14H16FN3O3/c1-20-12-4-2-3-5-13(12)21-9-10-8-11(18-17-10)14(19)16-7-6-15/h2-5,8H,6-7,9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: JAUSNPVNBSHGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoroethyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(2-fluoroethyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(2-fluoroethyl)-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.267613
• LogD (pH = 7.4): 1.2595693
• Log P: 1.267718
• Molar Refractivity: 75.3652 cm^3
• Polarizability: 28.082565 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.16
• LOG S: -2.79
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7