3-(2-fluorophenyl)-N-[1-(methoxymethyl)cyclopentyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 788974
• Molecular Formular: C17H20FN3O2
• Molecular Mass: 317.3580032
• Monoisotopic Mass: 317.15395512
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1c[nH]nc1c1ccccc1F
• InChI: InChI=1S/C17H20FN3O2/c1-23-11-17(8-4-5-9-17)20-16(22)13-10-19-21-15(13)12-6-2-3-7-14(12)18/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,19,21)(H,20,22)
• InChIKey: IEMNXXQQSOVVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-N-[1-(methoxymethyl)cyclopentyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(2-fluorophenyl)-N-[1-(methoxymethyl)cyclopentyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-(2-fluorophenyl)-N-[1-(methoxymethyl)cyclopentyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.583809
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7586539
• LogD (pH = 7.4): 2.7316794
• Log P: 2.759019
• Molar Refractivity: 86.0474 cm^3
• Polarizability: 33.4452 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -3.76
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5