N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-5-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 691112
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(n[nH]c(c1)C)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C18H18N4O3/c1-12-10-14(22-21-12)17(23)20-11-13-6-5-9-19-18(13)25-16-8-4-3-7-15(16)24-2/h3-10H,11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: SIEJOMKBVRXDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-5-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-5-methyl-1H-pyrazole-3-carboxamide
• Synonyms: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-5-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.006071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3809564
• LogD (pH = 7.4): 2.379983
• Log P: 2.381032
• Molar Refractivity: 93.9714 cm^3
• Polarizability: 35.142506 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -5.02
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5