3-(2-hydroxyphenyl)-N-[1-(methoxymethyl)cyclopentyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 686428
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C17H21N3O3/c1-23-11-17(8-4-5-9-17)18-16(22)14-10-13(19-20-14)12-6-2-3-7-15(12)21/h2-3,6-7,10,21H,4-5,8-9,11H2,1H3,(H,18,22)(H,19,20)
• InChIKey: RDQNCEYTZMGJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-[1-(methoxymethyl)cyclopentyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-[1-(methoxymethyl)cyclopentyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-[1-(methoxymethyl)cyclopentyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.812635
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2325346
• LogD (pH = 7.4): 2.2164369
• Log P: 2.2327528
• Molar Refractivity: 87.6894 cm^3
• Polarizability: 34.385876 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.44
• LOG S: -1.3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5