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

• ChemBase ID: 532514
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(C(=O)N2C(C(=O)NC)CCC2)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: CNC(=O)C1CCCN1C(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C18H22N4O4/c1-19-17(23)14-6-5-9-22(14)18(24)13-10-12(20-21-13)11-26-16-8-4-3-7-15(16)25-2/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: UFVLUISUBIFEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.069226
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.80286217
• LogD (pH = 7.4): 0.80196834
• Log P: 0.8028748
• Molar Refractivity: 95.7515 cm^3
• Polarizability: 36.19674 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.53
• LOG S: -1.82
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6