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

• ChemBase ID: 518038
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1(ncc(c1)C(=O)NCCCn1nncc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C16H18N6O2/c1-24-15-6-3-2-5-14(15)22-12-13(11-19-22)16(23)17-7-4-9-21-10-8-18-20-21/h2-3,5-6,8,10-12H,4,7,9H2,1H3,(H,17,23)
• InChIKey: UDCVHDMGZLXWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.310823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.88436145
• LogD (pH = 7.4): 0.8843736
• Log P: 0.88437426
• Molar Refractivity: 101.0728 cm^3
• Polarizability: 33.833557 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -2.82
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 7