1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

• ChemBase ID: 495646
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: n1(c2cc(C(=O)N3CCN(Cc4nc(sc4)C)CC3)ccc2)cnnc1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H20N6OS/c1-14-21-16(11-26-14)10-22-5-7-23(8-6-22)18(25)15-3-2-4-17(9-15)24-12-19-20-13-24/h2-4,9,11-13H,5-8,10H2,1H3
• InChIKey: GUDNTNUYVQOOEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazine
• Synonyms: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.30488485
• LogD (pH = 7.4): 0.50560784
• Log P: 0.50887316
• Molar Refractivity: 112.884 cm^3
• Polarizability: 38.510757 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.12
• LOG S: -3.09
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4