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

• ChemBase ID: 697427
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H18N6O2/c1-9(15-18-10(2)19-22-15)17-16(23)14-8-13(20-21-14)11-4-6-12(24-3)7-5-11/h4-9H,1-3H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: QALUIQNDBVDWMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8877
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6098193
• LogD (pH = 7.4): 1.5967036
• Log P: 1.6103021
• Molar Refractivity: 90.7448 cm^3
• Polarizability: 34.41014 Å^3
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.06
• LOG S: -2.84
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 5