N-(3-benzyl-1H-1,2,4-triazol-5-yl)-4-(2-methoxyphenyl)piperazine-1-carboxamide

• ChemBase ID: 791942
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: n1c(NC(=O)N2CCN(c3c(OC)cccc3)CC2)[nH]nc1Cc1ccccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)Nc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H24N6O2/c1-29-18-10-6-5-9-17(18)26-11-13-27(14-12-26)21(28)23-20-22-19(24-25-20)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H2,22,23,24,25,28)
• InChIKey: QIPGEYWQXBOLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.577495
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7980788
• LogD (pH = 7.4): 3.5886064
• Log P: 3.8018212
• Molar Refractivity: 114.084 cm^3
• Polarizability: 41.687374 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -4.24
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 5