3-(2-hydroxyphenyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 635277
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H24N4O2/c1-22-10-4-5-13(12-22)8-9-19-18(24)16-11-15(20-21-16)14-6-2-3-7-17(14)23/h2-3,6-7,11,13,23H,4-5,8-10,12H2,1H3,(H,19,24)(H,20,21)
• InChIKey: YIMFYVWWPNQAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.718159
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4121011
• LogD (pH = 7.4): -0.03935995
• Log P: 0.985503
• Molar Refractivity: 95.2132 cm^3
• Polarizability: 37.064682 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.53
• LOG S: -1.47
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 5