3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 466417
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: n1c([nH]nc1CCC(=O)N1CCN(C(=O)c2c(OC)cccc2)CC1)N
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H22N6O3/c1-26-13-5-3-2-4-12(13)16(25)23-10-8-22(9-11-23)15(24)7-6-14-19-17(18)21-20-14/h2-5H,6-11H2,1H3,(H3,18,19,20,21)
• InChIKey: HOCKMNGAVLGGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]propan-1-one
• Synonyms: 3-{3-[4-(2-methoxybenzoyl)-1-piperazinyl]-3-oxopropyl}-1H-1,2,4-triazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454674
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.17306085
• LogD (pH = 7.4): 0.16909832
• Log P: 0.2051358
• Molar Refractivity: 97.6815 cm^3
• Polarizability: 35.78289 Å^3
• Polar Surface Area: 117.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.89
• LOG S: -2.36
• Polar Surface Area: 117.44 Å^2
• Rotatable Bonds: 5