1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide

• ChemBase ID: 719113
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C18H22N4O4/c1-19-17(23)12-7-8-22(10-12)18(24)14-9-13(20-21-14)11-26-16-6-4-3-5-15(16)25-2/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: BTXRZHNCDRBLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide
• Synonyms: 1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-N-methylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.083268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49157485
• LogD (pH = 7.4): 0.4907095
• Log P: 0.49158716
• Molar Refractivity: 96.0075 cm^3
• Polarizability: 36.19675 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.44
• LOG S: -1.89
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6