1-(thiophen-2-ylmethyl)-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]piperazine

• ChemBase ID: 792025
• Molecular Formular: C17H18N6OS
• Molecular Mass: 354.42942
• Monoisotopic Mass: 354.12628023
• SMILES: n1(c2nc(C(=O)N3CCN(Cc4sccc4)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H18N6OS/c24-17(15-4-1-5-16(20-15)23-12-18-19-13-23)22-8-6-21(7-9-22)11-14-3-2-10-25-14/h1-5,10,12-13H,6-9,11H2
• InChIKey: HWRYPCWOXGRJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylmethyl)-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]piperazine
• IUPAC Traditional name: 1-(thiophen-2-ylmethyl)-4-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]piperazine
• Synonyms: 1-(2-thienylmethyl)-4-{[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 108.4316 cm^3
• Polarizability: 36.09057 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.090749346
• LogD (pH = 7.4): 1.2410399
• Log P: 1.3210605

供应商提供(Chembridge)

• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: -0.21
• LOG S: -2.92