N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 368778
• Molecular Formular: C25H28N6O
• Molecular Mass: 428.52942
• Monoisotopic Mass: 428.23245955
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN(C(=O)c1nnn(c1)CCCc1ccccc1)C
• InChI: InChI=1S/C25H28N6O/c1-19-15-20(2)31(27-19)23-13-7-11-22(16-23)17-29(3)25(32)24-18-30(28-26-24)14-8-12-21-9-5-4-6-10-21/h4-7,9-11,13,15-16,18H,8,12,14,17H2,1-3H3
• InChIKey: FJUXDVJJTNBAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3016844
• LogD (pH = 7.4): 4.3029823
• Log P: 4.302999
• Molar Refractivity: 138.5023 cm^3
• Polarizability: 47.942436 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.65
• LOG S: -6.82
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 8