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

• ChemBase ID: 624994
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(ncn(n1)CC)NC(=O)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)Nc1ncn(n1)CC
• InChI: InChI=1S/C16H22N6O2/c1-3-22-12-17-15(19-22)18-16(23)21-10-8-20(9-11-21)13-6-4-5-7-14(13)24-2/h4-7,12H,3,8-11H2,1-2H3,(H,18,19,23)
• InChIKey: IZHHSWFMKKCDNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.639601
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6820399
• LogD (pH = 7.4): 1.682239
• Log P: 1.6822656
• Molar Refractivity: 105.175 cm^3
• Polarizability: 33.967304 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.61
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4