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

• ChemBase ID: 853143
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCCn1cnnc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCCn1cnnc1
• InChI: InChI=1S/C16H18N6O2/c1-24-13-5-2-4-12(8-13)15-14(9-18-21-15)16(23)17-6-3-7-22-10-19-20-11-22/h2,4-5,8-11H,3,6-7H2,1H3,(H,17,23)(H,18,21)
• InChIKey: DEHFJAXVEKFUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7616415
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23326066
• LogD (pH = 7.4): 0.23171131
• Log P: 0.23358558
• Molar Refractivity: 91.97 cm^3
• Polarizability: 34.50174 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: 0.2
• LOG S: -3.06
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7