3-(4-methoxyphenyl)-N-[4-(pyridin-2-yl)butyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 786054
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCCCc1ncccc1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-26-17-10-8-15(9-11-17)18-14-19(24-23-18)20(25)22-13-5-3-7-16-6-2-4-12-21-16/h2,4,6,8-12,14H,3,5,7,13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: CIDWPDCEKFUARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-N-[4-(pyridin-2-yl)butyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-methoxyphenyl)-N-[4-(pyridin-2-yl)butyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-methoxyphenyl)-N-[4-(2-pyridinyl)butyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.460511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.372985
• LogD (pH = 7.4): 2.6954799
• Log P: 2.705667
• Molar Refractivity: 100.8143 cm^3
• Polarizability: 39.429157 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -1.94
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8