2-(4-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)pyrazine

• ChemBase ID: 382550
• Molecular Formular: C18H17ClFN7O
• Molecular Mass: 401.8252832
• Monoisotopic Mass: 401.1167141
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H17ClFN7O/c19-15-9-14(20)2-1-13(15)11-27-12-16(23-24-27)18(28)26-7-5-25(6-8-26)17-10-21-3-4-22-17/h1-4,9-10,12H,5-8,11H2
• InChIKey: GRQOPBMIEADJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)pyrazine
• IUPAC Traditional name: 2-(4-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-1-yl)pyrazine
• Synonyms: 2-(4-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0725372
• LogD (pH = 7.4): 2.0726435
• Log P: 2.072645
• Molar Refractivity: 114.0003 cm^3
• Polarizability: 37.72573 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.64
• LOG S: -3.99
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4