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

• ChemBase ID: 646254
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCn1cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCn1cccc1
• InChI: InChI=1S/C16H16N4O2/c21-15-6-2-1-5-12(15)13-11-14(19-18-13)16(22)17-7-10-20-8-3-4-9-20/h1-6,8-9,11,21H,7,10H2,(H,17,22)(H,18,19)
• InChIKey: LTMLJWXMZGPISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816045
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.106322
• LogD (pH = 7.4): 2.0903475
• Log P: 2.1065388
• Molar Refractivity: 84.0876 cm^3
• Polarizability: 32.516087 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.45
• LOG S: -1.17
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 5