N-[2-(4-methoxyphenyl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 760726
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C18H18N4O2/c1-24-15-4-2-13(3-5-15)6-11-20-18(23)17-12-16(21-22-17)14-7-9-19-10-8-14/h2-5,7-10,12H,6,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: OLRUMALHDMHOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.33934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.933643
• LogD (pH = 7.4): 1.9376566
• Log P: 1.9426136
• Molar Refractivity: 92.0361 cm^3
• Polarizability: 35.823685 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -2.3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6