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

• ChemBase ID: 379617
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCCn1cnnc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCCn1cnnc1
• InChI: InChI=1S/C16H18N6O2/c1-24-13-5-2-4-12(8-13)14-9-15(21-20-14)16(23)17-6-3-7-22-10-18-19-11-22/h2,4-5,8-11H,3,6-7H2,1H3,(H,17,23)(H,20,21)
• InChIKey: KHFAEATVQKOVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.361371
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15323362
• LogD (pH = 7.4): 0.14897786
• Log P: 0.1535867
• Molar Refractivity: 91.8475 cm^3
• Polarizability: 34.50195 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: -0.45
• LOG S: -2.51
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7