3-(3-methoxyphenyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 630828
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C18H21N5O2/c1-3-7-23-12-13(10-21-23)9-19-18(24)16-11-20-22-17(16)14-5-4-6-15(8-14)25-2/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: DPBSTGCRBXXULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-methoxyphenyl)-N-[(1-propylpyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.733624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2586899
• LogD (pH = 7.4): 2.256818
• Log P: 2.258814
• Molar Refractivity: 107.7365 cm^3
• Polarizability: 37.124798 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -3.25
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7