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

• ChemBase ID: 314347
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C18H18N4O2/c1-24-14-6-4-5-13(11-14)8-10-20-18(23)17-12-16(21-22-17)15-7-2-3-9-19-15/h2-7,9,11-12H,8,10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: NXWKJCXBOMKDEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3282595
• LogD (pH = 7.4): 2.3139858
• Log P: 2.328464
• Molar Refractivity: 91.6641 cm^3
• Polarizability: 35.832268 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: 0.92
• LOG S: -2.34
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6