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

• ChemBase ID: 721543
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCc1ncccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCc1ccccn1
• InChI: InChI=1S/C18H18N4O2/c1-24-15-7-4-5-13(11-15)17-16(12-21-22-17)18(23)20-10-8-14-6-2-3-9-19-14/h2-7,9,11-12H,8,10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: UUOQJANZVIFOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.75997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0083938
• LogD (pH = 7.4): 2.0499754
• Log P: 2.0524359
• Molar Refractivity: 91.5808 cm^3
• Polarizability: 35.821217 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -1.98
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6