1-(1H-1,2,4-triazole-3-carbonyl)-4-[(2,4,6-trimethoxyphenyl)methyl]piperazine

• ChemBase ID: 446571
• Molecular Formular: C17H23N5O4
• Molecular Mass: 361.39562
• Monoisotopic Mass: 361.17500424
• SMILES: c1(C(=O)N2CCN(Cc3c(cc(cc3OC)OC)OC)CC2)nc[nH]n1
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCN(CC1)C(=O)c1n[nH]cn1)OC
• InChI: InChI=1S/C17H23N5O4/c1-24-12-8-14(25-2)13(15(9-12)26-3)10-21-4-6-22(7-5-21)17(23)16-18-11-19-20-16/h8-9,11H,4-7,10H2,1-3H3,(H,18,19,20)
• InChIKey: QTJFCAGXXCXXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,4-triazole-3-carbonyl)-4-[(2,4,6-trimethoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-(1H-1,2,4-triazole-3-carbonyl)-4-[(2,4,6-trimethoxyphenyl)methyl]piperazine
• Synonyms: 1-(1H-1,2,4-triazol-3-ylcarbonyl)-4-(2,4,6-trimethoxybenzyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.226897
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.25885466
• LogD (pH = 7.4): 0.4562092
• Log P: 0.5198681
• Molar Refractivity: 97.5045 cm^3
• Polarizability: 36.3242 Å^3
• Polar Surface Area: 92.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.75
• LOG S: -2.5
• Polar Surface Area: 92.81 Å^2
• Rotatable Bonds: 6