3-(2-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 660550
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C18H24N4O2/c1-22-9-5-6-13(12-22)11-19-18(23)16-10-15(20-21-16)14-7-3-4-8-17(14)24-2/h3-4,7-8,10,13H,5-6,9,11-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: WOXDYLLWNIGLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.423935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4830285
• LogD (pH = 7.4): 0.1366788
• Log P: 1.1767517
• Molar Refractivity: 94.9957 cm^3
• Polarizability: 37.13754 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5