N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 663064
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1([nH]nc(c1)CCC)C(=O)N(C/C=C/c1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1)CCC)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-2-7-16-14-17(20-19-16)18(23)21(12-13-22)11-6-10-15-8-4-3-5-9-15/h3-6,8-10,14,22H,2,7,11-13H2,1H3,(H,19,20)/b10-6+
• InChIKey: NSHPVYZCWFKPOU-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.416041
• LogD (pH = 7.4): 2.4143481
• Log P: 2.416185
• Molar Refractivity: 93.5376 cm^3
• Polarizability: 34.672657 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -2.92
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 8