methyl 4-{4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl}benzoate

• ChemBase ID: 709219
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: N1(C(=O)CCn2cnnc2)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CCn1cnnc1
• InChI: InChI=1S/C17H21N5O3/c1-25-17(24)14-2-4-15(5-3-14)21-8-10-22(11-9-21)16(23)6-7-20-12-18-19-13-20/h2-5,12-13H,6-11H2,1H3
• InChIKey: XZTKTGBXBKCHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl}benzoate
• IUPAC Traditional name: methyl 4-{4-[3-(1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl}benzoate
• Synonyms: methyl 4-{4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-1-piperazinyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.21481434
• LogD (pH = 7.4): 0.21511863
• Log P: 0.2151225
• Molar Refractivity: 95.0992 cm^3
• Polarizability: 34.83761 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.44
• LOG S: -2.08
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6