N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 399190
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)N(C/C=C/c1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1c[nH]nc1c1cccc(c1)OC)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-28-19-11-5-10-18(15-19)21-20(16-23-24-21)22(27)25(13-14-26)12-6-9-17-7-3-2-4-8-17/h2-11,15-16,26H,12-14H2,1H3,(H,23,24)/b9-6+
• InChIKey: DIESUYKKWIQLAV-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-N-[(2E)-3-phenyl-2-propen-1-yl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.585548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0950863
• LogD (pH = 7.4): 3.094832
• Log P: 3.0951135
• Molar Refractivity: 111.0681 cm^3
• Polarizability: 42.705395 Å^3
• Polar Surface Area: 78.45 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: 2.15
• LOG S: -3.79
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 8