5-(2-methoxyphenoxymethyl)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 559742
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC1CCNCC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NC1CCNCC1
• InChI: InChI=1S/C17H22N4O3/c1-23-15-4-2-3-5-16(15)24-11-13-10-14(21-20-13)17(22)19-12-6-8-18-9-7-12/h2-5,10,12,18H,6-9,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: OYYRIJNVDQBMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenoxymethyl)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-methoxyphenoxymethyl)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-methoxyphenoxy)methyl]-N-piperidin-4-yl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.060629
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5067143
• LogD (pH = 7.4): -1.7852712
• Log P: -0.4222137
• Molar Refractivity: 90.9214 cm^3
• Polarizability: 34.63206 Å^3
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.02
• LOG S: -2.94
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 6