N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 536051
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1[nH]nc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N4O3/c1-27-17-8-6-15(7-9-17)18-13-19(23-22-18)20(26)21-10-4-12-24-11-3-2-5-16(24)14-25/h6-9,13,16,25H,2-5,10-12,14H2,1H3,(H,21,26)(H,22,23)
• InChIKey: OIVGIHMDPJXPAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{3-[2-(hydroxymethyl)-1-piperidinyl]propyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.598856
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7704908
• LogD (pH = 7.4): -0.19541371
• Log P: 1.0030936
• Molar Refractivity: 105.8144 cm^3
• Polarizability: 41.42911 Å^3
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.47
• LOG S: -3.17
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 8