N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 447531
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCNC(=O)c1nnn(c1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-16-14-17(2)26(23-16)13-7-11-21-20(27)19-15-25(24-22-19)12-6-10-18-8-4-3-5-9-18/h3-6,8-10,14-15H,7,11-13H2,1-2H3,(H,21,27)/b10-6+
• InChIKey: TZNSNJCEUDKPPG-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7232685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4321978
• LogD (pH = 7.4): 2.4352007
• Log P: 2.4352577
• Molar Refractivity: 129.4517 cm^3
• Polarizability: 39.50508 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.25
• LOG S: -6.66
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8