N-(5-methyl-4H-1,2,4-triazol-3-yl)-4-(4-phenylphenyl)piperazine-1-carboxamide

• ChemBase ID: 644619
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1([nH]c(nn1)C)NC(=O)N1CCN(c2ccc(cc2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)c1ccccc1)Nc1nnc([nH]1)C
• InChI: InChI=1S/C20H22N6O/c1-15-21-19(24-23-15)22-20(27)26-13-11-25(12-14-26)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H2,21,22,23,24,27)
• InChIKey: SQRSLOUFVHUESY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-4H-1,2,4-triazol-3-yl)-4-(4-phenylphenyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(5-methyl-4H-1,2,4-triazol-3-yl)-4-(4-phenylphenyl)piperazine-1-carboxamide
• Synonyms: 4-biphenyl-4-yl-N-(5-methyl-4H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.78665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4356182
• LogD (pH = 7.4): 2.4228642
• Log P: 2.438621
• Molar Refractivity: 108.1609 cm^3
• Polarizability: 40.5194 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -3.91
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3