3-(4-methoxyphenyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 569019
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCCn1nncc1
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)NCCCn1ccnn1
• InChI: InChI=1S/C16H18N6O2/c1-24-13-5-3-12(4-6-13)14-11-15(20-19-14)16(23)17-7-2-9-22-10-8-18-21-22/h3-6,8,10-11H,2,7,9H2,1H3,(H,17,23)(H,19,20)
• InChIKey: YSVBGIVMVHPRDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.460404
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0557401
• LogD (pH = 7.4): 1.0521458
• Log P: 1.0558165
• Molar Refractivity: 101.0402 cm^3
• Polarizability: 34.49452 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.07
• LOG S: -2.95
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7