1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(pyridin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 359578
• Molecular Formular: C17H15ClFN5O
• Molecular Mass: 359.7853032
• Monoisotopic Mass: 359.09491603
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCCc1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C17H15ClFN5O/c18-15-8-14(19)4-3-13(15)10-24-11-16(22-23-24)17(25)21-7-5-12-2-1-6-20-9-12/h1-4,6,8-9,11H,5,7,10H2,(H,21,25)
• InChIKey: PIANWDDJWXQLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(pyridin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(pyridin-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chloro-4-fluorobenzyl)-N-[2-(3-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.718552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6561866
• LogD (pH = 7.4): 2.7457542
• Log P: 2.7470784
• Molar Refractivity: 103.766 cm^3
• Polarizability: 34.460587 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -4.97
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6