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

• ChemBase ID: 487755
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c1-27-17-8-6-15(7-9-17)18-14-19(24-23-18)21(26)22-11-13-25-12-10-16-4-2-3-5-20(16)25/h2-10,12,14H,11,13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: ANISRVYIJKHMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.459014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2712417
• LogD (pH = 7.4): 3.2676284
• Log P: 3.2713106
• Molar Refractivity: 104.8976 cm^3
• Polarizability: 41.958733 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -4.07
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 6